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= Prof. Sanjeev Kumar Singh = Prof. Sanjeev Kumar Singh is currently Professor at Department of Bioinformatics, Alagappa University, Karaikudi (TN), India. He received his graduation, post graduation and Doctoral degree in Theoretical chemistry from the CSJM University, Kanpur. Before joining Alagappa, he worked as scientist in NIPER, Mohali, Punjab and Assistant Professor, Madurai Kamaraj University, Tamil Nadu. Prof. Singh possess extensive exposure and achieved a distinct landmark in the area of Drug Discovery and development on specific therapeutic targets of Viruses, Bacterial pathogens, and Cancer. He has received “ICMR Lala RAM Chand Kandhari Award and Fellow of BRSI Award”. He is the Secretary General of Bioinformatics and Drug Discovery Society (BIDDS), and MNASc, Member of “The National Academy of Sciences”, India and published more than 130 research articles in highly reputed journals.

Research Interest


My research area of interest includes Structural Bioinformatics and Computational Chemistry with drug design on various lethal targets of Cancer, Human immunodeficiency virus (HIV), Human Papillomavirus (HIV), Zika, and Dengue as well as bacteria causing infectious diseases. Recently, we have worked on COVID-19 and understood the folding mechanism of the SARS-CoV-2 through extensive computational studies. We have extensively worked on various computational approaches for interdisciplinary drug discovery research to understand and correlate the molecular mechanism of cancer. In the past few years, we focused on identification of anti-cancer drug delivery and anti-viral therapeutics.

My major contribution in the field of Cancer, the most progressive and devastating disease posing a threat of mortality to the entire world despite significant advances in medical technology for its diagnosis and treatment. Our group identified the selectivity of ligand BS194, which possess different affinity level with CDK1 and CDK2, a rational 3D model of the CDK1/BS194 complex is built. (Tripathi et al., 2014, J Mol Recognition, 25(10), 504-12) The fundamental of molecular modeling is the interaction and binding to form a complex, because it explains the action of most drugs. Different semi-empirical (RM1, AM1, PM3, MNDO) and abintio (HF, DFT) charge model were investigated for their performance in the prediction of docking pose against CDK2 proteins with their respective inhibitor. (Tripathi et al., 2013, J Theoretical Biol, 334, 87-100; Tripathi et al., 2015, Chem Biol Drug Des., 85(2), 107-118). Further, computational studies have been performed, to explore the putative binding modes of 3,5-diaminoindazoles, imidazo(1,2-b) pyridazines and Triazolo(1,5-a) pyridazines series of CDK2 inhibitors. Also, Combined QM/MM study has been performed to determine the protein-ligand interaction energy, and some quantum chemical descriptors to successfully rank the novel 3,5-diaminoindazoles inhibitors (Tripathi et al., 2014, Mol Biosyst, 10(8), 2189-201). Greater understanding of the interaction of CDK2/cyclin A complex with p27 (negative regulator) reveals that the Leu- Phe-Gly (LFG) motif region of p27 binds with the CBG site of cyclin A to arrest the malignant cell proliferation that induces apoptosis. Replacement with Partial Ligand Alternatives through Computational Enrichment (REPLACE) drug design strategies has been applied to acquire LFG peptide-derived peptidomimetics library. The peptidomimetics function is equivalent with respect to substrate p27 protein fashion but does not act as an ATP antagonist (Karthiga et al., J Chem Biol, 8(1), 11-24). My research group also focused on p300/CBP Associated Factor (PCAF), a GNAT family member protein, represent a valid target for therapeutic interventions since its dysfunction has implicated in variety of diseases like cancer, diabetes, inflammatory diseases, etc. Our study warranted that some small molecules from databases could become a novel, potent and cell permeable drug of PCAF thereby it could combat its mediated diseases (Suryanarayan et al., 2018, Int J Biol Macro, 120, 823-834; Suryanarayan et al., J Biomol Strucut Dyn, 37 (9), 2296-2309). We have also extensively studied the behavioral mechanism f the Human Papillomavirus that is strongly responsible for the development of cervical cancer is concentrated and we have identified small molecules from databases that could strongly inhibit the virus and combat treating the cervical cancer. Also, we have carried out strong QM/MM studies and identified the possible binding mechanism of the EGCG related compounds and assessed the stability confronting the use of these compounds to be potent inhibitor for human papillomavirus (Aarthy et al., 2018; Gene, 658, 159-177; Aarthy et al., 2020; Sci Report, 10(1), 8661).

Apart from Cancer and viral infections, my group also concentrated on the other pathogens of protozoan disease causing Leishmaniasis. We have also worked on human lifestyle diseases such as neurological disorder by targeting the Human G Protein Coupled Receptor (GPCR), hypertension, asthma, and autoimmune diseases. We have extensively worked on various computational approaches for interdisciplinary drug discovery research to understand and correlate the molecular mechanism of human pathogens and diseases. Our team has concentrated extensively on the three proteins namely reverse transcriptase (RT), protease (PR) and integrase (IN) and published good research work in reputed journals. The research work in the area of sexually transmitted diseases was recognized by Indian Council of Medical Research (ICMR), '''Govt. of India and I was conferred with “ICMR – Lala Ram Chand Kandhari Award” for the year 2014.''' My group has also worked for the development of various inhibitors for infections caused by bacteria and other pathogens. Our group has performed studies on protein-protein interactions and phage-based peptides that specifically target and stops Bacillus anthracis growth. For the research work on these targets, I received “Senior Scientist Award” for the year 2017 from Association of Biotechnology and Pharmacy (ABAP).

Another research work on HIV, HTLV and ZIKA virus was executed by various molecular modeling approaches and validated theoretically. Our finding focused on understanding the rejection of clinically used HIV-PR inhibitor from the HTLV-1 binding site. Here, we reported few compounds with a tendency to accept/donate electron speciﬁcally to an important site residue MET37 in HTLV-1 PR binding pocket. Finally, this research provided novel chemical scaffolds for HTLV-PR drug discovery. We have also investigated the binding site of envelope protein with EGCG, a green tea molecule and provided the insights into various interactions. We also proposed the possible associated mechanism of inhibition of ZIKV entry by EGCG molecule. This work on the viral targets causing lethal diseases was recognized for '''“Dr. P. Daisy Oration Award- 2016”,''' Tamil Nadu, India. Further, Biotech Research Society, India (BRSI) has conferred me with the “Fellow Award” of the Biotech Research Society, India for the year 2018 for contribution in the field of structural bioinformatics and computer aided drug designing for proposing treatment for ZIKV and Human Papillomavirus (HPV).  Our research work was well supported and recognized by various agencies such as DBT, DST, CSIR, ICMR, UGC and MHRD, Govt of India in the form of research projects and awards.

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