Dr. Vivek Kumar Jain

Assistant Professor

Qualification : D.Phil (Mathematics, University of Allahabad)
  • vkj@cub.ac.in
  • :
Specialization:
Group Theory
Former Post-Doctoral Fellow at Harish-Chandra Research Institute, Allahabad; publications include in journals such as Communications in Algebra (2008); International Journal of Algebra (2009); Archiv Der Mathematics (2010); invited and attended the International Workshop on ‘Algorithmic problems in group theory and related areas’, Novosibirsk, Russia (July 27 – August 7, 2010) and gave a talk on “Order structure of finite Nilpotent groups” based on the earlier research paper “On odd order Nilpotent groups with class 2” published in Archiv Der Mathematics (2010).

Research Highlights

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.

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