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Professor

Qualification :
  • M. Phil. (1991)
  • PhD (IISc, Bangalore; 1991-99)
  • PDF (Univ. Texas, Galveston USA)
  • Fellow, Royal Society of Chemistry, UK

Specialization : Structural Biology & X-ray Crystallography, Molecular Modelling & Drug Design, Data Science, Connectome Modeling

Experience :
22 years. Rathore serves as a Professor in the Department of Bioinformatics since 2016. He obtained PhD (1991-99) in Biophysics at the Indian Institute of Science, Bangalore on de novo peptide design. He worked as a Postdoctoral Fellow at the University of Texas (Medical Branch), Galveston, USA on mini-protein design and Protein Crystallography of Catabolite Gene Activator (CAP/CRP) Protein. He served as the first Dean of the Schools of Earth, Biological and Environmental Sciences during 2016-19 and Head of the Department of Bioinformatics during 2018-21.

Earlier, he worked in Schrödinger Inc.(USA), University of Hyderabad, TIFR and other places. He is an adviser to IBCB Vizag, and also few pharmaceutical companies. Rathore has extensively lectured and provided hands-on training in computational modeling and molecular drug discovery area at India and abroad. His main interests are Natural-product based drug discovery, design of inhibitors for Acetylcholinestaerse (AChE) for Alzheimer disorder and SARS-CoV-2 MPRO, QM/MM-based Free Energy Perturbation for lead optimizations & computational de novo design of peptides.

The research is mainly focussed towards the following areas :
  • Natural product-based drug discovery. Recently developed MedPServer tool, that combine shape screening with pharmacophore search aims to accelerate the discovery (Chem Biol Drug Design, 2019; Heliyon, 2020)
  • Discovery of Acetylcholinesterease (AChE) inhibitors. New synthetic and natural leads have been identified that demonstrate activity higher than marketed Alzheimer drug Donepezil (Pharmacol Rep. 2020; J Biomol Struct Dyn. 2020)
  • SARS-CoV-2 MPRO inhibitor design: Recent study suggests that phenylbenzopyrone of flavonoids could serve as a potential scaffold to prevent SARS- CoV-2 replication by inhibiting MPRO Main Protease (Curr Pharm Biotechnol. 2021)
  • De novo design of Peptide Library – Conformation search combined with Deep learning could be a potential method for de novo design of peptide library as well as for ab initio structure prediction.
  • Free energy perturbation (FEP) for accurate binding affinity prediction: The QM/MM-based FEP has been shown to demonstrate highest accuracy of binding affinity prediction against fructose-1,6-bisphasphatase (J Comp Chem. 2009; Curr Pharm Des., 2013; 2014)
  • Publications :
    • Potshangbam AM, Nongdam P, Kumar AK, Rathore RS. Phenylbenzopyrone of flavonoids as a potential scaffold to prevent SARS-CoV-2 replication by inhibiting its MPRO main protease. Curr Pharm Biotechnol. (Bentham) (2021). 22(15), 2054 - 2070. DOI: 10.2174/1389201022666210127113027;
    • Mahesha N, Yathirajan HS, Nagma Banu HA, Kalluraya B, Rathore RS and Glidewell CG. Formation of 1-(thia­zol-2-yl)-4,5-di­hydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an inter­mediate and two products. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). (2021). E77, 975-981
    • Shaibah MA, Yathirajan HS, Manju N, Kalluraya B, Rathore RS, Glidewell C, et al. Conversion of diarylchalcones into 4, 5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2020;76(3):360–5.
    • Shaibah MA, Yathirajan HS, Manju N, Kalluraya B, Rathore RS, Glidewell C. Two isostructural 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiophen-2-yl) prop-2-en-1-ones: disorder and supramolecular assembly. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2020;76(1):48–52.
    • Reddy KK, Rathore R, Srujana P, Burri R, Reddy CR, Sumakanth M, et al. Performance evaluation of docking programs-Glide, GOLD, AutoDock & SurflexDock, using free energy perturbation reference data: A case study of fructose-1, 6-bisphosphatase-AMP analogs. Mini Reviews in Medicinal Chemistry (Bentham). 2020;20(12):1179–87.
    • Potshangbam AM, Rathore RS, Nongdam P. Discovery of sulfone-resistant dihydropteroate synthase (DHPS) as a target enzyme for kaempferol, a natural flavanoid. Heliyon (Cell Press). 2020;6(2):e03378.
    • Potshangbam AM, Nandeibam A, Amom T, Potshangbam N, Rahaman H, Rathore RS, et al. An in silico approach to identify potential medicinal plants for treating Alzheimer disease: a case study with acetylcholinesterase. Journal of Biomolecular Structure and Dynamics (Taylor & Francis). 2020;1–13.
    • Kiran Kumar H, Yathirajan HS, Manju N, Kalluraya B, Rathore RS, Glidewell C, et al. Functionalized 3-(5-aryloxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1-(4-substituted-phenyl) prop-2-en-1-ones: synthetic pathway, and the structures of six examples. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2020;76(5):683–91.
    • Harish Chinthal C, Kavitha CN, Yathirajan HS, Foro S, Rathore RS, Glidewell C. Fifteen 4-(2-methoxyphenyl) piperazin-1-ium salts containing organic anions: supramolecular assembly in zero, one, two and three dimensions. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2020;76(11):1779–93.
    • Damuka N, Kammari K, Potshangbam AM, Rathore RS, Kondapi AK, Vindal V. Discovery of dual cation-π inhibitors of acetylcholinesterase: design, synthesis and biological evaluation. Pharmacological Reports (Springer Nature). 2020;1–14.
    • Shaibah MA, Yathirajan HS, Rathore RS, Furuya T, Haraguchi T, Akitsu T, et al. Co-crystallization of 3, 5-dinitrobenzoic acid with two antipsychotic agents: a simple 1: 1 salt with trihexyphenidyl and a 1: 2 acid salt containing a very short O—H⋯ O hydrogen bond with chlorprothixene. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2019;75(2):292–8.
    • Potshangbam AM, Polavarapu R, Rathore RS, Naresh D, Prabhu NP, Potshangbam N, et al. Med PS erver: A database for identification of therapeutic targets and novel leads pertaining to natural products. Chemical Biology & Drug Design (Wiley). 2019;93(4):438–46.
    • Pasam B, Medicherla KM, Rathore RS, Upadhyayula RS. Molecular dynamics insights on the role β-augmentation of the peptide N-terminus with binding site β-hairpin of proprotein convertase subtilisin/kexin 9. Chemical Biology & Drug Design (Wiley). 2019;94(6):2073–83.
    • Kiran Kumar H, Yathirajan HS, Manju N, Kalluraya B, Rathore RS, Glidewell C. Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3, 4′-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2019;75(6):768–76.
    • Sagar BK, Yathirajan HS, Rathore RS, Glidewell C. Synthesis and structures of six closely related N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl] arylamides, together with an isolated reaction intermediate: order versus disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2018;74(2):203–11.
    • Sagar BK, Yathirajan HS, Rathore RS, Glidewell C. Four closely related N-(3-benzoyl-4, 5, 6, 7-tetrahydrobenzo [b] thiophen-2-yl) benzamides: order versus disorder, and similar molecular conformations but different modes of supramolecular aggregation, with a new disordered refinement of 2-amino-3-benzoyl-4, 5, 6, 7-tetrahydrobenzo [b] thiophene. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2018;74(1):45–53.
    • Kalluraya B, Yathirajan HS, Rathore RS, Glidewell C, others. Four 1-aryl-1H-pyrazole-3, 4-dicarboxylate derivatives: synthesis, molecular conformation and hydrogen bonding. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2018;74(12):1783–9.
    • Girisha M, Yathirajan HS, Rathore RS, Glidewell C. Reinvestigation of the crystal structure of N-(4-chlorobenzylidene)-2-hydroxyaniline: a three-dimensional structure containing O—H⋯ N, O—H⋯ O and C—H⋯ π (arene) hydrogen bonds. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2018;74(3):376–9.
    • Girisha M, Sagar BK, Yathirajan HS, Rathore RS, Glidewell C. The crystal structure of (E)-2-ethyl-N-(4-nitrobenzylidene) aniline: three-dimensional supramolecular assembly mediated by C—H⋯ O hydrogen bonds and nitro⋯ π (arene) interactions. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2018;74(8):1071–4.
    • Girisha M, Sagar BK, Yathirajan HS, Rathore RS, Kaur M, Jasinski JP, et al. Eight Schiff bases derived from various salicylaldehydes: phenol–imine and keto–amine forms, conformational disorder, and supramolecular assembly in one and two dimensions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2018;74(10):1094–104.
    • Sagar BK, Harsha KB, Yathirajan HS, Rangappa KS, Rathore RS, Glidewell C. Three closely related 4, 5, 6, 7-tetrahydro-1H-pyrazolo [4, 3-c] pyridines: synthesis, molecular conformations and hydrogen bonding in zero, one and two dimensions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2017;73(3):298–304.
    • Sagar BK, Girisha M, Yathirajan HS, Rathore RS, Glidewell C. Crystal structures of 2-amino-4, 4, 7, 7-tetramethyl-4, 5, 6, 7-tetrahydro-1, 3-benzothiazol-3-ium benzoate and 2-amino-4, 4, 7, 7-tetramethyl-4, 5, 6, 7-tetrahydro-1, 3-benzothiazol-3-ium picrate. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2017;73(9):1320–5.
    • Prasanth VG, Rathore RS, Pathak M, Sathiyanarayanan KI. Fluorescent aluminum chelate complexes as modified precursors for nano-structured alumina. Journal of Coordination Chemistry (Taylor & Francis). 2017 Mar 19;70(6):983–96.
    • Girisha M, Yathirajan HS, Rathore RS, Glidewell C. Crystal structures of (E)-1-${$3-[(5-fluoro-2-hydroxybenzylidene) amino] phenyl$}$ ethanone and of a fourth polymorph of (E)-1-${$3-[(2-hydroxy-3-methoxybenzylidene) amino] phenyl$}$ ethanone. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2017;73(12):1835–9.
    • Girisha M, Sagar BK, Yathirajan HS, Rathore RS, Glidewell C. Three closely related 1-(naphthalen-2-yl) prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C—H⋯ π and C—Br⋯ π interactions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2017;73(2):115–20.
    • Balijapalli U, Udayadasan S, Muralidharan VP, Sukumarapillai DK, Shanmugam E, Gopal AP, et al. An insight into the photophysical properties of amide hydrogen bonded N-(benzo [d] thiazol-2-yl) acetamide crystals. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy (Elsevier). 2017;173:572–7.
    • Vuppalapati GP, Rathore RS, Pathak M, Iyer SK. Hepta-coordinated heteroleptic derivatives of zirconium (IV): Synthesis, structural characterization and ring opening polymerization of ε-caprolactone. Polyhedron (Elsevier). 2016;107:163–71.
    • Tripathi AC, Sonar PK, Rathore R, Saraf SK. Structural insights into the molecular design of HER2 inhibitors. Open Pharmaceutical Sciences Journal (Bentham). 2016;3(1).
    • Tripathi AC, Sonar PK, Rathore R, Saraf SK. Structural insights into the molecular design of HER2 inhibitors. Open Pharmaceutical Sciences Journal (Bentham). 2016;3(1).
    • Subbulakshmi KN, Narayana B, Yathirajan HS, Jasinski JP, Rathore RS, Glidewell C. Crystal structure of 2-benzoylamino-N′-(4-hydroxybenzylidene)-3-(thiophen-2-yl) prop-2-enohydrazide. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2016;72(8):1099–102
    • Narayana B, Yathirajan HS, Rathore RS, Glidewell C. Different molecular conformations co-exist in each of three 2-aryl-N-(1, 5-dimethyl-3-oxo-2-phenyl-2, 3-dihydro-1H-pyrazol-4-yl) acetamides: hydrogen bonding in zero, one and two dimensions. Acta Crystallographica Section C: Structural Chemistry (IUCr/Wiley). 2016;72(9):664–9.
    • Narayana B, Yathirajan HS, Rathore R, Glidewell C. Crystal structures of two C, N-disubstituted acetamides: 2-(4-chlorophenyl)-N-(2-iodophenyl) acetamide and 2-(4-chlorophenyl)-N-(pyrazin-2-yl) acetamide. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2016;72(9):1270–5.
    • Narayana B, Sarojini BK, Yathirajan HS, Rathore R, Glidewell C. Crystal structure of (RS)-(4-chlorophenyl)(pyridin-2-yl) methanol. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2016;72(1):69–72.
    • Mohan BJ, Sarojini BK, Yathirajan HS, Rathore R, Glidewell C. Crystal structure of ethyl (1RS, 6SR)-4-(2-methyl-1H-imidazol-4-yl)-2-oxo-6-(2, 3, 5-trichlorophenyl) cyclohex-3-ene-1-carboxylate. Acta Crystallographica Section E: Crystallographic Communications (IUCr/Wiley). 2016;72(1):31–4.
    • Meetei PA, Rathore R, Prabhu NP, Vindal V. Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development. Journal of molecular modeling (Springer Nature). 2016;22(4):71.
    • Meetei PA, Rathore RS, Prabhu NP, Vindal V. In silico screening for identification of novel β-1, 3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies. Springerplus (Springer Nature). 2016;5(1):965.
    • Ramachandran G, Sathiyanarayanan KI, Sathishkumar M, Rathore RS, Giridharan P. Dual Behavior of Ammonium Acetate for the Synthesis of Diverse Symmetrical/Unsymmetrical Bis [1, 3] oxazines Possessing Anticancer Activity. Synthetic Communications (Taylor & Francis). 2015;45(19):2227–39.
    • Prasanth VG, Prasad G, Kiran T, Rathore RS, Pathak M, Sathiyanarayanan KI. Synthesis, spectral characterization and crystal structure of a new precursor [(CH 3 COCHCOCH 3) 2 Zr ${$C 6 H 4 (N= CHC 6 H 4 O) 2$}$] for nano-zirconia: an investigation on the wettability of polyvinylidene fluoride–nano-zirconia composite material. Journal of Sol-Gel Science and Technology (Springer Nature). 2015;76(1):195–203.
    • Gunasekar R, Thamaraiselvi P, Rathore RS, Sathiyanarayanan KI, Easwaramoorthi S. Tuning the Electronic Properties of 2-Cyano-3-phenylacrylamide Derivatives. The Journal of organic chemistry (ACS). 2015;80(24):12351–8.
    • Venkatesan S, Karthikeyan NS, Rathore RS, Giridharan P, Sathiyanarayanan KI. A mild and efficient one-pot three-component synthesis of anti-β-amino-carbonyl compounds catalyzed by NH 4 OAc and their anticancer activities. Medicinal Chemistry Research (Springer Nature). 2014;23(12):5086–101.
    • Rami Reddy M, Ravikumar Reddy C, S Rathore R, D Erion M, Aparoy P, Nageswara Reddy R, et al. Free energy calculations to estimate ligand-binding affinities in structure-based drug design. Current pharmaceutical design (Bentham). 2014;20(20):3323–37.
    • Ramachandran G, Raman A, Easwaramoorthi S, Rathore R, Sathiyanarayanan K. Four component domino reaction for the synthesis of highly functionalized dimeric tetracyclic dilactam fluorophores: H-bond aided self-assembly. RSC advances (RSC). 2014;4(55):29276–80.
    • Meetei PA, Hauser AS, Raju PS, Rathore R, Prabhu NP, Vindal V. Investigations and design of pyridine-2-carboxylic acid thiazol-2-ylamide analogs as methionine aminopeptidase inhibitors using 3D-QSAR and molecular docking. Medicinal Chemistry Research (Springer Nature). 2014;23(8):3861–75.
    • Sathesh V, Sathishkumar M, Ramachandran G, Rathore RS, Sathiyanarayanan KI. A green approach for the one-pot multi-component synthesis of N-substituted γ, δ and ε-lactams involving C–N bond formation catalyzed by FeCl 3. RSC Advances (RSC). 2013;3(45):23035–45.
    • Rathore RS, Sumakanth M, Reddy MS, Reddanna P, Rao AA, Erion MD, et al. Advances in binding free energies calculations: QM/MM-based free energy perturbation method for drug design. Current pharmaceutical design (Bentham). 2013;19(26):4674–86.
    • Ponraj K, Prabhakar M, Rathore R, Bommakanti A, Kondapi AK. HIV-1 associated topoisomerase IIβ kinase: a potential pharmacological target for viral replication. Current pharmaceutical design (Bentham). 2013;19(26):4776–86.
    • Easwaramoorthi S, Umamahesh B, Cheranmadevi P, Rathore RS, Sathiyanarayanan KI. Synthesis of green light emitting fused pyrazolinopiperidines-photophysical and electrochemical studies. RSC advances (RSC). 2013;3(4):1243–54.
    • Brahma S, Srinidhi M, Shivashankar S, Narasimhamurthy T, Rathore R. New metal-organic precursors for MOCVD applications: Synthesis, characterization, crystal structure and thermal properties of mixed-ligand Mg (II) complexes. Journal of Molecular Structure (Elsevier). 2013;1035:416–20.
    • Sundaramoorthy Karthikeyan N, Ramachandran G, Rathore RS, Iyer Sathiyanarayanan K. Selective Synthesis and Structural Confirmation of 1, 3-Oxazines and Schiff Bases with Controllable Substitution Patterns. Asian Journal of Organic Chemistry (Wiley). 2012;1(2):173–9.
    • Sathesh V, Umamahesh B, Ramachandran G, Rathore RS, Sathiyanarayanan KI. Direct anti and regio-specific aldol reactions of cyclododecanone catalyzed by alkali metal hydroxides: implications for supramolecular helical design. New Journal of Chemistry (RSC). 2012;36(11):2292–301.
    • Rathore R, Reddy RN, Kondapi A, Reddanna P, Reddy MR. Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes. Theoretical Chemistry Accounts (Springer Nature). 2012;131(2):1096.
    • Meetei PA, Singh P, Nongdam P, Prabhu NP, Rathore R, Vindal V. NeMedPlant: a database of therapeutic applications and chemical constituents of medicinal plants from north-east region of India. Bioinformation. 2012;8(4):209.
    • Meetei PA, Singh P, Nongdam P, Prabhu NP, Rathore R, Vindal V. NeMedPlant: a database of therapeutic applications and chemical constituents of medicinal plants from north-east region of India. Bioinformation. 2012;8(4):209.
    • H, Ramachandran G, Sathishkumar M, Sathiyanarayanan K, Rathore R. 1-Methoxy-4-(${$[(4-methoxyphenyl) sulfanyl](phenyl) methyl$}$ sulfanyl) benzene. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2012;68(3):o782–o782.
    • H-Q, Ramachandran G, Satheesh V, Sathiyanarayanan K, Rathore R. 1, 1′-[(2-Bromophenyl) methylene] dipyrrolidin-2-one. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2012;68(3):o768–o768.
    • Karthikeyan NS, Gunasekar R, Sathiyanarayanan KI, Ravindaranath R. Synthesis and molecular structure of new macro acyclic Mannich derivatives: symmetrical and unsymmetrical 2-[(E)-(benzylideneamino)(aryl) methyl] cyclododecanone. Synthetic Communications (Taylor & Francis). 2012;42(23):3429–40.
    • Golzarroshan B, Siddegowda M, qi Li H, Yathirajan H, Narayana B, Rathore R. Imatinib (Gleevec@) conformations observed in single crystals, protein–Imatinib co-crystals and molecular dynamics: Implications for drug selectivity. Journal of Molecular Structure (Elsevier). 2012;1018:107–12.
    • Vijaya S, Gowda KA, Narasimhamurthy T, Rathore R, others. 4-(4-Chlorophenyl)-N-[(E)-4-(dimethylamino) benzylidene]-1, 3-thiazol-2-amine. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2011;67(8):o2115–o2115.
    • Sanjaya B, Srinidhi M, Shivashankar S, Narasimhamurthy T, Rathore R. Bis (acetyl-acetonato-κ2 O, O′)(pyridine-N) zinc (II). Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2011;67(6).
    • Rathore R, Narasimhamurthy T, Ragavan RV, Vijayakumar V, Sarveswari S. 3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2011;67(8):o2129–o2129.
    • Rathore R, Karthikeyan N, Alekhya Y, Sathiyanarayanan K, Aravindan P. The role of weak intermolecular C–H… F interactions in supramolecular assembly: Structural investigations on 3, 5-dibenzylidene-piperidin-4-one and database analysis. Journal of Chemical Sciences (Springer Nature). 2011;123(4):403–9.
    • Rathore R, Aparoy P, Reddanna P, Kondapi AK, Rami Reddy M. Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1, 6-bisphosphatase inhibitors. Journal of computational chemistry (Wiley). 2011;32(10):2097–103.
    • Rathore R, Alekhya Y, Kondapi A, Sathiyanarayanan K. Statistical descriptors to measure the effectiveness of hydrogen bonding groups and an example of ether oxygen. CrystEngComm (RSC). 2011;13(16):5234–8.
    • Brahma S, Srinidhi M, Shivashankar S, Narasimhamurthy T, Rathore R. Bis (acetylacetonato-κ2O, O′)(pyridine-κN) zinc (II). Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2011;67(6):m819–m819.
    • Rathore R, Sathiyanarayanan K, Karthikeyan N, Aravindan P. Azabicyclo [3.3. 1] nonanone: a case when weak interactions are preferred over strong hydrogen bonds. Structural Chemistry (Springer Nature). 2010;21(5):909–14.
    • Rathore R, Karthikeyan N, Sathiyanarayanan K, Aravindan P. Cooperative C–H… N and C–H… π bonded molecular dimers of 5-aryl-7, 8, 13, 14-tetrahydro-dibenzo [a, i] phenanthridine. Journal of Molecular Structure (Elsevier). 2010;963(1):45–9.
    • Rathore R. Addressing Two Issues on Conformational Differences and Utility of Random Number Generators in Conformational Sampling. The Open Structural Biology Journal (Bentham). 2010;4(1).
    • Li H, Rathore R, Prakash Kamath K, Yathirajan H, Narayana B. (2E)-1-(1, 3-Benzodioxol-5-yl)-3-(2-bromophenyl) prop-2-en-1-one. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2010;66(6):o1289–90.
    • Karthikeyan N, Ramachandran G, Sathiyanarayanan K, Raghavaiah P, Rathore R. 3-(7, 8, 13, 14-Tetrahydrodibenzo [a, i] phenanthridin-5-yl) benzene-1, 2-diol. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2010;66(7):o1753–o1753.
    • Karthikeyan N, Mahesh BU, Sathiyanarayanan K, Raghavaiah P, Rathore R. (7E)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-3, 3a, 4, 5, 6, 7-hexahydro-2H-pyrazolo [4, 3-c] pyridine. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2010;66(7):o1734–o1734.
    • Sathiyanarayanan KI, Karthikeyan NS, Aravindan PG, Shanthi S, Rathore RS, Lee CW. Dual behavior of 2-tetralone: A new approach for the synthesis of 5-aryl-7, 8, 13, 14-tetrahydrodibenzo [a, i] phenanthridine. Journal of Heterocyclic Chemistry (Wiley). 2009;46(6):1142–4.
    • Rathore R, Reddy BP, Vijayakumar V, Ragavan RV, Narasimhamurthy T. Hantzsch 1, 4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs. Acta Crystallographica Section B: Structural Science (IUCr/Wiley). 2009;65(3):375–81.
    • Rathore R, Karthikeyan N, Sathiyanarayanan K, Aravindan P. (3E, 5E)-1-Benzyl-3, 5-bis (2-fluorobenzylidene) piperidin-4-one. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2009;65(11):o2667–o2667.
    • Rathore R, Garg N, Garg S, Kumar A. Starch phosphorylase: role in starch metabolism and biotechnological applications. Critical reviews in biotechnology (Taylor & Francis). 2009;29(3):214–24.
    • Karthikeyan N, Sathiyanarayanan K, Aravindan P, Ghosh H, Rathore R. (3E, 5E)-3, 5-Bis (4-allyloxybenzylidene)-1-benzylpiperidin-4-one. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2009;65(12):o3062–o3062.
    • Karthikeyan N, Sathiyanarayanan K, Aravindan P, Rathore R. (3E, 5E)-1-Benzyl-3, 5-dibenzylidenepiperidin-4-one. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2009;65(11):o2775–o2775.
    • Shylaja S, Mahendra K, Varma K, Narasimhamurthy T, Rathore R. Hydrogen-bonded sheets in 2-(2-aminophenyl)-1H-benzimidazol-3-ium dihydrogen phosphate. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2008;64(7):o361–3.
    • Sathiyanarayanan K, George Fernand A, Dhanasekaran V, Rathore R. 2, 3-Bis [(2-methylphenoxy) methyl] buta-1, 3-diene. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2008;64(1):o123–o123.
    • Sathiyanarayanan K, George Fernand A, Dhanasekaran V, Rathore R. 2, 3-Bis (phenoxymethyl) buta-1, 3-diene. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2008;64(1):o124–o124.
    • Brahma S, Sachin H, Shivashankar S, Narasimhamurthy T, Rathore R. Adducts of bis (acetylacetonato) zinc (II) with 1, 10-phenanthroline and 2, 2′-bipyridine. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2008;64(3):m140–3.
    • Sathiyanarayanan K, George Fernand A, Dhanasekaran V, Rathore R. ${$2-Methylidene-3-[(phenylsulfanyl) methyl] but-3-en-1-ylsulfanyl$}$ benzene: flip-flop disorder. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2007;63(5):o2504–5
    • Sarveswari S, Raja T, Vijayaraghavan R, Narasimhamurthy T, Rathore R. 3-Acetyl-4-hydroxyquinolin-2 (1H)-one: resonance-assisted O—H⋯ O hydrogen bonding. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2007;63(12):o4600–1.
    • Pati H, Mishra B, Hiriyanna S, Yathirajan H, Rathore R. 1-(3-Methoxyphenyl)-2-phenylethanone oxime. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2007;63(9):o3700–o3700.
    • Neelgund GM, Shivashankar S, Narasimhamurthy T, Rathore R. Tris (acetylacetonato-κ2O, O′)(1, 10-phenanthroline-κ2N, N′) erbium (III). Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2007;63(2):m74–6.
    • Narasimhamurthy T, Shivashankar S, Vittala Reddy P, Rathore R, others. 2-(Cyanomethoxy) benzonitrile. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2007;63(2):o796–8.
    • Bindya S, Wong W-T, Ashok M, Yathirajan H, Rathore R. Amitriptylinium picrate: conformational disorder. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2007;63(9):o546–8.
    • Yathirajan H, Narasegowda R, Lynch D, Narasimhamurthy T, Rathore R. Conformations of three heterocyclic perhydropyrrolobenzofurans and polymeric assembly via co-operative intermolecular C—H⋯ O hydrogen bonds. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2006;62(5):o277–80.
    • Rathore R, Subramanya K, Narasimhamurthy T, Vijay T, Anilkumar H, Yathirajan H, et al. Synthesis and Crystal Structure of a Chalcone Analog:(2E)-3-(3, 4-Dimethoxyphenyl)-1-(3-methyl-4-methoxyphenyl) prop-2-en-1-one. Analytical Sciences: X-ray Structure Analysis Online (Japan Soc An Chem). 2006;22:x111–2.
    • Rathore R, Narasimhamurthy T, Vijay T, Yathirajan H, Nagaraja P. Proton-bifurcated C—H⋯(O, O) hydrogen bonds in 2, 3-dichloro-6-nitrobenzylaminium chloride. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2006;62(1):o36–8.
    • Rathore R, Narasimhamurthy T, Vijay T, Yathirajan H, Anilkumar H, Basavaraju Y. 4-Methoxy-3-methylbenzophenone. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2006;62(5):o1749–50.
    • Priya S, Sinha S, Vijayakumar V, Narasimhamurthy T, Vijay T, Rathore R. Ethyl 2-acetyl-3-anilinobutanoate. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2006;62(12):o5367–8.
    • Narasegowda R, Yathirajan H, Lynch D, Narasimhamurthy T, Rathore R. 1-Isopropyl-6, 6, 8a-trimethyl-1, 3a, 5, 6, 7, 8a-hexahydro-3H-1-benzofuro [2, 3-b] pyrrole-2, 4-dione. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2006;62(4):o1328–9.
    • Yathirajan H, Narasimhamurthy T, Nagaraj B, Nagaraja P, Narasegowda R, Rathore RS. N—H+⋯ Cl- and C—H⋯ O interactions in 6-fluoro-3-(4-piperidinio) benz [d] isoxazole chloride. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(2):o356–8.
    • Vijay T, Anilkumar H, Yathirajan H, Narasimhamurthy T, Rathore R. 5-Chlorocarbonyl-10, 11-dihydro-5H-dibenz [b, f] azepine. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(11):o3718–20.
    • Singh Rathore R. Crystal structure and conformational analyses of a synthetic tetrapeptide t-Boc-L-Val-Aib-Gly-L-Leu-OMe. Crystal Research and Technology: Journal of Experimental and Industrial Crystallography (Wiley). 2005;40(6):627–32.
    • Rathore RS. Conformational investigations on analogs of inflammation response inducing chemotactic tripeptide fMLP. Biopolymers Peptide Science (Wiley). 2005;80(5):651–64.
    • Narasegowda R, Vijay T, Yathirajan H, Nagaraja P, Narasimhamurthy T, Rathore R. Thionordazepam: strong intermolecular N—H⋯ N hydrogen-bonded chains. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(9):o2934–6.
    • Narasegowda R, Malathy Sony S, Mondal S, Nagaraj B, Yathirajan H, Narasimhamurthy T, et al. 2, 2’-Diaminodibenzyl: a rare case of crystallographically non-compliant molecular symmetry. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(4):o843–5.
    • Nagaraj B, Narasimhamurthy T, Yathirajan H, Nagaraja P, Narasegowda R, Rathore RS. C—halogen⋯ π dimer and C—H⋯ π interactions in 1-(2-bromo-4, 5-dimethoxybenzyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde and 2-butyl-4-chloro-1-(6-methyl-1, 3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley) . 2005;61(3):o177–80.
    • Mondal S, Narasegowda R, Nagaraj B, Yathirajan H, Narasimhamurthy T, Rathore RS. 2, 2′-Dipropylmalonic acid: intermolecular association via strong O—H⋯ O hydrogen bonds. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(1):o151–3.
    • Anilkumar H, Yathirajan H, Narasimhamurthy T, Vijay T, Rathore R. Intermolecularly associated carboxylic acid dimers in the supramolecular assembly of 2-(2-phenylethyl) benzoic acid. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(8):o2704–5.
    • Anilkumar H, Vijay T, Yathirajan H, Narasimhamurthy T, Rathore R. 4-tert-Butyl-γ-chlorobutyrophenone. Acta Crystallographica Section E: Structure Reports Online (IUCr/Wiley). 2005;61(10):o3332–3.
    • Rathore RS, Narasimhamurthy T. Structural Features in the Model of a Thermostable and Stress-resistant Protein, SP1 from aspen. Journal of Biomolecular Structure and Dynamics (Taylor & Francis). 2004;21(5):651–5.
    • Rathore RS. Study on β-sheet packing, stabilized by aromatic interactions in a tri-peptide crystal. Zeitschrift für Kristallographie-Crystalline Materials (De Gruyter). 2004;219(9):567–72.
    • Datta S, Rathore R, Vijayalakshmi S, Vasudev PG, Balaji Rao R, Balaram P, et al. Peptide helices with pendant cycloalkane rings. Characterization of conformations of 1-aminocyclooctane-1-carboxylic acid (Ac8c) residues in peptides. Journal of Peptide Science (Wiley/European Peptide Society). 2004;10(3):160–72.
    • Rathore RS, Banerjee A. Water-mediated supramolecular β-sheet from a short synthetic peptide containing non-coded amino acids. Current Science (IAS). 2003;1217–20.
    • Narasimhamurthy T, Benny J, Pandiarajan K, Rathore RS. Herring-bone π–π interactions in trans-2, 6-diphenyl-2, 3, 5, 6-tetrahydrothiapyran-4-one. Acta Crystallographica Section C: Crystal Structure Communications (IUCr/Wiley). 2003;59(11):o620–1.
    • Rathore RS. Molecular dynamics study of a tripeptide Z-Ala-Ala-Leu-pNA. Journal of the Indian Institute of Science (Springer Nature). 2013;82(5 & 6):227.
    • Rathore RS. Structural studies of biologically active and conformationally important oligopeptides: implications for de novo design. Journal of Indian Institute of Science (Springer Nature). 2001;81:202–5.
Book Chapters, Conference Proceeding Papers
  • U. S..Raghavender & R. S. Rathore. Encyclopedia of Bioinformatics and Computational Biology (Elsevier) (2019). Volume 3, 688-696. Protein-Peptide Interactions in Regulatory Events
  • R.S. Rathore,* M. Rami Reddy, P. Reddanna In Book – Materials for Advanced technological applications (edited by S.C. Sharma, G. AnathaRaju & A. Reddy ) United agencies, Texas, (2016) ISBN: 978-93-85682-12-4. Accurate estimation of ligand-binding affinity using free energy perturbation in structure-based drug design
  • Singh P, Suryavanshi R, Sailu S, Vindal V, Kondapi A, Rathore R. HIV Information REsources (HIRE): An Integrated Knowledgebase for Immunodeficiency Viruses. In: Proceedings of 2010 First International Conference on Cellular, Molecular Biology, Biophysics and Bioengineering (Volume 3). 2010. 1095-1096.
  • Anil Kumar*, R.S. Rathore, R.K. Singh & S. Garg In Book – Application of Genomics and Bioinformatics in Plants (edited by G.P. Rao, C. Wagner & R.K. Singh ) Studium Press LLC, Texas, 311-341, Texas, USA, pp. 271-301 (2009). Proteomics studies to understand the molecular basis of stress tolerance in plants.
    http://studiumpress.in/indetail.asp?id=43
  • Awards:
    • Fellow, Royal Society of Chemistry, London UK.


  • Projects :
    • (Ongoing) BT/PR34287/AGIII/103/1179/2019 -Assessment of components of nucleo-cytoplasmic import of Signal recognition particle and Screening of the import Inhibitors in P. falciparum. Indian Council of Medical Research (ICMR). 2020-2023. ( PI- Manoj Panchal, Co-PI - Girish Chandra & RS Rathore).
    • (Ongoing) Development of herbicides against Acetyl Co-A Carboxylase to address resistance cross resistance in Phalaris minor: A weed of wheat crop field. Department of Biotechnology India (DBT). 2020-2023. (PI- Durg Vijay Singh, Co-PI- Girish Chandra and RS Rathore).
 
  • Academic/Administrative/Work Responsibilities:
    • Dean of the School of Earth Biological & Env. Sciences; 27-Jan-2016 to 26-Jan-2019.
    • Controller of Examination (CoE), Central University of South Bihar Gaya; 21-1-2016 to 30-3-2016 and 28-6-2016 to 18-8-2016
    • Head of the Department of Bioinformatics; 20-Jul-2018 to 27-Aug-2021.
    • Chairman, UITC-University IT Service Advisory Committee, Central University of South Bihar Gaya; 1.4.2016 to present
    • Chairman, Student Grievance Redressal Cell, Central University of South Bihar Gaya; 08-Jan-2021 to present
    • Chairman, University Scholarship Committee, Central University of South Bihar Gaya; 25-08-2018 (for 3-years)
    • President, Ministry of Human Resource & Development (MHRD)-Institution innovation council; 30.10.2018 to 30.10.2019; for 1 year
    • Chairman, Board of Studies, Department of Bioinformatics; 08-01-2019 to 27-Aug-2021.
    • Chairman, Committee for ERP/University management system (UMS), Central University of South Bihar Gaya (1-12-2016)
    • Chairman, Committee of Biodiversity Park for University campus, Central University of South Bihar Gaya; 2016-till date
    • Chairman, Admission committee, Central University of South Bihar Gaya; 18-5-2016 for academic year 2016-17
    • Chairman, FPAC- Faculty Project Approval Committee, School of Earth, Biological and Environmental Sciences, Central University of South Bihar Gaya; 1-6-2016 to 26-Jan-2019.
    • Chairman, SRDC-School Research Degree Committee, School of Earth, Biological and Environmental Sciences, Central University of South Bihar Gaya; 25.9.2017 to 26-Jan-2019
    • Chairman, DRDC-Department Research Degree Committee, Department of Bioinformatics, Central University of South Bihar Gaya; 12.9.2018 to 27.8.2021
    • Chairman, DRDC-Department Research Degree Committee, Department of Environmental Science, Central University of South Bihar Gaya; 24-09-2018 to 26-Jan-2019
    • Chairman, DRDC-Department of Research Degree Committee, Department of Life Science, Central University of South Bihar Gaya; 13-09-2018 to 26-Jan-2019
    • Professor (I/c) Examination and Admission, Central University of South Bihar Gaya; 2016.
    • Member, Academic Council (04-08-2016 for 2-years), Mahatma Gandhi Central University, Motihari Bihar India
    • Member, Academic council, Central University of South Bihar Gaya; 27-Jan-2016 -27-08-2021
    • Scientific Advisor Institute of Bioinformatics and Computational Biology (IBCB) Visakhapatnam 530017 India
    • Associate Professor, Department of Biotechnology, DSCE, Dayananda Sagar Institute, Bangalore 560111; 2014-15.
    • Senior Scientist Schrödinger Inc. USA; 2012-2014.
    • Member, Planning & Development Board, Central University of South Bihar Gaya; 15-11-2016 (for 3-years)
    • Member, LAC-Library Advisory Committee, Central University of South Bihar Gaya; 25.4.2016 - till date
    • Member, ULPC-University Library Purchase Committee, Central University of South Bihar Gaya; 9.8.2016 (for 2-years)
    • Member/Member secretary, UATEC-University Admission Teaching & Evaluation Committee, Central University of South Bihar Gaya; 21-1-2016 -27.08.2021
    • Member, Teachers Deputation Committee, Central University of South Bihar Gaya; 5-1-2017 to 13-8-2020
    • Member, Committee for PhD Draft Ordinance and Regulations, Central University of South Bihar Gaya (2016); 2.3.2016 to 31.3.2016
    • Member, University Prospectus Committee, Central University of South Bihar Gaya (2016)
    • Member, Committee for Academic Calendar, Central University of South Bihar Gaya; (23-11-2016)
    • Member FPAC- Faculty Project Approval Committee, School of Earth Biological and Environmental Sciences. 26-02-2019 -till date.
    • Member FPAC- Faculty Project Approval Committee, School of Health Science Department of Pharmacy. 2020 to – present.
    • Member, DRDC-Department Research Degree Committee, Department of Chemistry, Central University of South Bihar Gaya, 2020-present
    • Member, DRDC-Department Research Degree Committee, Department of Environmental Science, Central University of South Bihar Gaya; 27-02-2019 to till date
    • Member, CRDC-Centre Research Degree Committee, Centre for Biological Sciences, Central University of South Bihar Gaya; 2017-18
    • Member Board of Studies (BoS), Department of Chemistry, Central University of South Bihar Gaya; 1.2017 (for 2 years)
    • Member Board of studies (BoS), Department of Environmental Science, Central University of South Bihar Gaya; 1.2019 (for 2 years)
    • Member, Board of Studies, Centre for Biological Sciences - Bioinformatics, Central University of South Bihar Gaya; 10-2-2017 till 07-1-2019
    • Member, Board of studies, Centre for Biological Sciences - Biotechnology, Central University of South Bihar Gaya; 10-2-2017 (for 2-years)
    • Member, Committee for Award of Gold Medal and Chancellor Gold Medal, Central University of South Bihar Gaya (2017)
    • Member, Committee for Implementation of UGC Regulation, Central University of South Bihar Gaya (30-08-2018)
    • Editorial Board member - Canadian J Biotech., IJSB etc.