Discovery Informatics

The group works in close collaboration with the Medicinal/Natural Product Chemists as well as the Pharmacologists for the development of predictive models for selection of apposite hits for target based drug discovery. The application of latest tools and techniques in bio/chem-informatics along with thorough literature search provides a rational for selection of compounds, from a large repository, to be taken forward for optimisation studies. The group is actively engaged in establishing the Artificial Intelligence capacity and its application in early phase drug discovery in the Institute. Besides this, the group has also established and maintaining the Institutional compound library, which contains pure natural products, their derivatives and the drug like and target based compounds from external sources.

About Vision & Mission of the Department

Vision: Application of latest computational tools and techniques for accelerating the early phase drug discovery process.


  • Cheminformatics approach to design new inhibitors of protein targets in the area of cancer and infection.
  • Application of protein fold imprints of natural products in drug discovery.
  • Network pharmacology application for understanding mechanism of action and identifying new starting points for drug discovery.
  • To build up information resources, prepare databases and develop relevant information handling tools and techniques.
  • To evolve and implement programmes on education of users, training of information scientists in the area of Bioinformatics thereby, contributing towards the Human Resource Development.

About Core Competencies of the Department:

  • Molecular modelling in drug design, Network pharmacology, Database/Web portal development

Dr. Amit Nargotra
Principal Scientist

Monika Gupta
Technical Assistant

  • State-of-the-art facility for carrying out molecular modelling studies.
  • Linux HP workstations (Intel Xeon Dual Core Processor) with the software suite Schrodinger installed.
  • Development of processes for Active Pharmaceutical Ingredients towards COVID 19
  • Genotype-Phenotype relationship in rare genetic disorder: Physicochemical analysis of mutations in GNE myopathy and phenotypic modulation by small molecular effector.
  • Molecular modeling studies and creation and maintenance of IIIM repository of natural and synthetic molecules (Sir R N Chopra Repository)
Authors Title Journal
Bashir A Akhoon, Sushil Choudhary, Harshita Tiwari, Ajay Kumar, Manas Ranjan Barik, Laxmi Rathor, Rakesh Pandey, Amit Nargotra Discovery of a new donepezil-like acetylcholinesterase inhibitor for targeting Alzheimer’s disease: computational studies with biological validation Journal of Chemical Information and Modeling
Priya MahajanBhumika WadhwaManas Ranjan BarikFayaz MalikAmit Nargotra. Combining ligand- and structure-based in silico methods for the identification of natural product-based inhibitors of Akt1. Molecular  Diversity


Mohd Ishaq Dar,Priya Mahajan, Suraya Jan, Shreyans K.Jain, Harshita Tiwari, Jagjeet Sandey, Sandip Bharate, Amit Nargotra, Sajad Hussain Syed Rottlerin is a pan phosphodiesterase inhibitor and can induce neurodifferentiation in IMR-32 human neuroblastoma cells European Journal of Pharmacology
G. Lakshma Reddy, Mohd. Ishaq Dar, Abhinandan D.Hudwekar, Priya Mahajan, Amit Nargotra, Adil Manzoor Baba, Utpal Nandi, Priya Wazir, Gurdarshan Singh, Ram A.Vishwakarma, Sajad Hussain Syed, Sanghapal D.Sawant. Design, synthesis and biological evaluation of pyrazolopyrimidinone based potent and selective PDE5 inhibitors for treatment of erectile dysfunction Bioorganic Chemistry
M Srinivas, Anup Singh Pathania, Priya Mahajan, Praveen K Verma, Santosh S Chobe, Fayaz A Malik, Amit Nargotra, Ram A Vishwakarma, Sanghapal D Sawant Design and synthesis of 1, 4-substituted 1H-1, 2, 3-triazolo-quinazolin-4 (3H)-ones by Huisgen 1, 3-dipolar cycloaddition with PI3Kγ isoform selective activity Bioorganic & Medicinal Chemistry Letters


Sunil Kumar, Rukmankesh Mehra, Sumit Sharma, Naveen Prakash Bokolia, Diksha Raina, Amit Nargotra, Parvinder Pal Singh, Inshad Ali Khan Screening of antitubercular compound library identifies novel ATP synthase inhibitors of Mycobacterium tuberculosis Tuberculosis


Umed Singh, Gousia Chashoo, Sameer U. Khan, Priya Mahajan, Amit Nargotra , Girish Mahajan, Amarinder Singh, Anjna Sharma, Mubashir J. Mintoo, Santosh Kumar Guru, Hariprasad Aruri, Thanusha Thatikonda, Promod Sahu, Pankaj Chibber, Vikas Kumar, Sameer A. Mir, Sonali S. Bharate, Sreedhar Madishetti, Utpal Nandi, Gurdarshan Singh, Dilip Manikrao Mondhe, Shashi Bhushan, Fayaz Malik, Serge Mignani, Ram A. Vishwakarma, and Parvinder Pal Singh Design of Novel 3-Pyrimidinylazaindole CDK2/9 Inhibitors with Potent In Vitro and In Vivo Antitumor Efficacy in a Triple-Negative Breast Cancer Model. Journal of Medicinal Chemistry


Priya Mahajan, Gousia Chashoo, Monika Gupta, Amit Kumar, Parvinder Pal Singh, Amit Nargotra* Fusion of Structure and Ligand Based Methods for Identification of Novel CDK2 Inhibitors. Journal of Chemical Information and Modeling
Rukmankesh Mehra, Vikrant Singh Rajput, Monika Gupta, Reena Chib, Amit Kumar, Priya Wazir, Inshad Ali Khan, and Amit Nargotra Benzothiazole Derivative as a Novel Mycobacterium tuberculosis Shikimate Kinase Inhibitor: Identification and Elucidation of Its Allosteric Mode of Inhibition Journal of Chemical Information and Modeling
Rukmankesh Mehra, Rashmi Sharma, Inshad Ali Khan, Amit Nargotra Identification and optimization of Escherichia coli GlmU inhibitors: An in silico approach with validation thereof. European Journal of Medicinal Chemistry


Inventors/ Contributors Title Description Year
Sanghapal Damodhar Sawant, Lakshma Reddy GINNEREDDY, Srinivas MAHESUNI, Sajad Hussain SYED, Mohd Ishaq DAR, Amit Nargotra, Priya MAHAJAN, Ram Asrey Vishwakarma Pyrazolopyrimidinones for the treatment of impotence and process for the preparation thereof This invention relates to Pyrazolopyrimidinone compounds as PDE5 inhibitors with better IC50 value, good in vivo efficacy and PK profile and a process for the preparation thereof. The invention covers the pyrazolo pyrimidinone based compounds that have been designed, synthesized and screened for PDE5 inhibitory activity and its PDE5 inhibitory potential is provided in this invention. These designer compounds have shown nanomolar potency when screened for PDE5 inhibitory activity and also shown better in vivo efficacy. These compounds can be used in the treatment of male erectile dysfunction or in the treatment of impotence. 2018
Thanusha Thatikonda, Suresh Kumar, Umed Singh, Priya Mahajan, Girish Mahajan, Amit Nargotra, Fayaz Malik, Dilip Manikrao Mondhe, Ram Asrey Vishwakarma, Parvinder Pal Singh 1, 3, 5-triazine based PI3K inhibitors as anticancer agents and a process for the preparation thereof This invention describes series of heterocyclic compounds and their method of preparation thereof. These compounds inhibits phosphoinositide 3-kinase (PI3K) and can be used as the anticancer agents. 2018
Singh,  P. P.; Munagala, G.; Yempalla, K.R.; Khan,  I.A.; Kalia, N.P.; Rajput, S. V.; Nargotra, A.; Sawant, D. S.; Vishwakarma, R. A. 6-nitro-2,3-dihydroimidazo[2,1-B] oxazoles and a process for the preparation thereof anti-mycobacterial agents This invention relates to newer generation of triazoles, tetrazoles, isoxazoles, urea and sulphonamide functionalities containing 6-nitro-2,3-dihydronitroimidazooxazoles agents, their method of preparation, and their use as drugs for treating Mycobacterium tuberculosis, MDR-TB and XDR-TB either alone or in combination with other anti-tubercular agents. The new generation 6-nitro-2,3-dihydronitroimidazooxazoles agents also show acceptable pharmacokinetic properties and synergistic or additive effects with known anti-tubercular drugs. 2017
Vishwakarma, R.A.; Sawant, S.D.; Singh, P.P.; Dar, A,H.; Sharma, P.R.; Saxena, A.K.; Nargotra, A.; Kumar, K.A.A.; Ramesh, M.; Qazi, A.K.; Hussain, A.; Chanauria, N (EN) Boronic acid bearing liphagane compounds as inhibitors of PI3K-α and/or β (FR) Composés liphagane porteurs d’acide boronique servant d’inhibiteurs de PI3K-α et/ou β This invention relates to the anticancer potential of compounds with unique liphagane meroterpenoid scaffold having boronic acid functionality in the. A method of preparation and inhibiting the activity of phosphoinositide-3-kinase (PI3K-alpha and beta) has been presented. 2015
Koul,S.;Reddy, M. V.; Sangwan,P. L.; Singh,B.; Kumar,C. P.; Khan,I. A.; Kalia,N. P.; Nargotra,A. .; Vishwakarma,Ram Novel diamides as potentiators of the bioefficacy of drugs This invention relates to the field of chemotherapeutics, particularly use of novel synthetic aromatic amides for potentiating the bioefficacy of specific drugs. The invention particularly relates to the preparation and use of synthetic analogues of 4-{ halo(substituted phenyl) methylene}-hex-2-enedioic acid diamide, useful in potentiating bioefficacy of anti-infective drugs. 2011 (filed)
Nargotra ,A.; Koul ,S.; Singh, J.; Ahmed ,Z.; Bhagat, A.; Taneja, S. C.; Raina, R. K.;Qazi ,G. N. An aromatic inhibitor of venom Phospholipase A2 This invention relates to the design and development of structure-based ligands as inhibitors of PLA2 of Viper venom. The study involves the computational approach towards evaluating a library of molecules comprising of natural products, and synthetic molecules through docking studies on the venom protein, which resulted in the identification of various phenolic compounds as PLA2 inhibitors 2008 (filed)