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Principal Scientist-i
+91-129-2876489  (+91-129-2876489)
sasthana [at] thsti [dot] res [dot] in
PhD in Computational Biophysics, University of Cagliari, Italy
MSc in Bioinformatics, University of Allahabad

It's an honour and previlage to evaluate a competative National level Drug Discovery event against COVID-19 that is Drug Discovery Hackathon 2020 (DDH2020)as an field expert

DDH2020 platform welcomes all those who wish to join the open source drug discovery Hackathon against Covid-19. DDH2020 is a joint initiative of AICTE, CSIR and supported by Office of Principal Scientific Advisor, Govt. of India, NIC and MyGov. DDH2020 vision and mission is to establish ‘Open innovation Model’ for in silico drug discovery against Covid-19 virus and will cover the various processes in drug discovery, including but not limited to, in silico screening of molecules, lead optimization and identification of drug-able non-toxic targets. The targets/tools/lead molecules identified through the process of DDH2020 will be further taken forward for synthesis followed by subsequent steps in routine drug discovery program.


Research Interest:

A major challenge in computational molecular biophysics is to discern rare, short-lived, intermediate conformations that proteins access when it binds with various signaling partners, and perform modulation via inhibition or catalysis. We are applying computational biophysical and structural bioinformatics techniques to characterize the conformational sub-states and discern the intermediate conformations and residence time that are relevant for protein function, including molecular recognition and signaling process. The overall goal  is to improve atomic level understanding of protein-ligand, protein-nucleic acid, protein-peptide and protein-protein interactions using computational models and tools to perform computational microscopy towards therapeutic intervention. 

Research Experience

Research Scientist (2019-2020)

Non-communicable Diseases (NCD), THSTI

Scientist C (2014-2019)

Drug Discovery Research Center, THSTI

Scientist (2013 - 2014)

National Institute of Pathology

Indian Council of Medical Research

Safderjung Hospital Campus, New Delhi.


Post-Doctoral Associate (2012 –2013)

Department of Physics, University of Cagliari, Italy.


Post-Doctoral Associate (2010 –2012)

Department of Biomedical Science, University of Cagliari, Italy.

  1. L Mittal, M Srivastava, A Kumari, RK Tonk, A Awasthi, S Asthana*Interplay among Structural Stability, Plasticity, and Energetics Determined by Conformational Attuning of Flexible Loops in PD-1, ACS Journal of Chemical Information and Modeling, 2021
  2. RM Borkar, G. Shankar, SA Mohammed, M Srivastava, VG Reddy, A Kamal, S Asthana, SK. Banerjee, R Srinivas, Identification and characterization of in vitro and in vivo fidarestat metabolites: Toxicity and efficacy evaluation of metabolites, Journal of Mass Spectrometry, 2021
  3. R Sarkar, KB Sharma, A Kumari, S Asthana, M Kalia, Japanese encephalitis virus capsid protein interacts with non-lipidated MAP1LC3 on replication membranes and lipid droplets, Journal of General virology, 2020 
  4.  R Tyagi, M Srivastava, B Singh, RP Pandey, G Das, S Asthana*, D Kumar, VS Raj, Development of potential proteasome inhibitors against Mycobacterium tuberculosis, JBSD, 2020. 
  5. C L Meena, P Singh, R P Shaliwal, V Kumar, A Kumar, A K Tiwari, S Asthana, R Singh, D Mahajan, Synthesis and evaluation of thiophene based small molecules as potent inhibitors of Mycobacterium tuberculosis, European Journal of Medicinal Chemistry, 2020
  6. VC Maddipati, L Mittal, M Mantipally, S Asthana, S Bhattacharyya, R Gundla, A Review on the Progress and Prospects of Dengue Drug Discovery Targeting NS5 RNA-Dependent RNA Polymerase, Current Pharmaceutical Design, 2020 
  7. S Raj, V Chandel, A Kumar, KK Kesari, S Asthana, J Ruokolainen, M A Kamal, D Kumar, 5 August, Life Sciences, Molecular mechanisms of interplay between autophagy and metabolism in cancer, 2020. 
  8.  HA Parray, A Chiranjivi, S Asthana, N Yadav, T Srivastava, S Mani, C Sharma, P Vishwakarma, S Das, K Pindari, S Sinha, S Samal, S Ahmed, R Kumar, A human monoclonal antibody targeting receptor binding domain of SARS-CoV-2 isolated using human naïve semi-synthetic phage library, JBC, 2020. 
  9. SK Thakur, K Goswami, P Rao, S Kaushik, B P Singh, P Kain, S Asthana, S Bhattacharjee, P Guchhait, S V Eswaran, Fluoresceinated Aminohexanol Tethered Inositol Hexakisphosphate: Studies on Arabidopsis thaliana and Drosophila melanogaster and Docking with 2P1M Receptor, ACS Omega, 2020. 
  10.  L. Mittal, A. Kumari, M Srivastava, M. Singh and S. Asthana*, Identification of potential molecules against COVID-19 main protease through structure-guided virtual screening approachJBSD, 2020. 
  11. V Chandel, M Srivastava, A Srivastava, S. Asthana*, D Kumar, In-silico interactions of active Phytochemicals with c-MYC EGFR and ERBB2 oncoproteins, chemical biology letters, 2020 
  12. M Singh, M Srivastava, N Purushotham, B Paramesha, SR Wakode, SK Banerjee, S. Asthana*, Molecular Dynamics Simulation Reveals New Pocket for the Design of Novel Amino Acid Coupled Sirt1 Selective Inhibitor, Biophysical Journal, 2020. 
  13. A Kumari, DP Pathak, S Asthana*, Targeting bile acids for FXR and FATP5 modulation to maintain the lipid homeostasis, International Journal of Biological Sciences, 2020. 
  14. S Roy, R Goel, S Aggarwal, S Asthana, A K Yadav, A Awasthi, Proteome analysis revealed the essential functions of PP2A in the induction of Th9 cells, Scientific Report, 2020 
  15. N Sugandha, L Mittal, A Awasthi, S. Asthana*, Recent advances of Drug Development in Cancer Metabolism, Cancer Cell Metabolism: A Potential Target for Cancer Therapy, SpringerNature.
  16. A Sharma, N Osato, H Liu, S Asthana, TC Dakal, G Ambrosini, P Bucher, I Schmitt, U Wüllner, Common genetic variants associated with Parkinson’s disease display widespread signature of epigenetic plasticity, Scientific Report, 2019.
  17. S Saxena, A Chakraborty, M Kaushal, RS Mohil, AK Mishra, LC Singh, J Sharma, A Bansal, U Agrawal, J Mehta, S Asthana, A C Kataki, S Kapur, D Bhatnagar, Breast Cancer in Indian Women: Genetic Risk Factors and Predictive Biomarkers, Annals of the National Academy of Medical Sciences (India), 2019.
  18. S. Roy, S. Roy, M. Kar, A. Chakraborty, A. Kumar, F. Delogu, S. Asthana, MP Hande, Combined treatment with cisplatin and tankyrase inhibitor, XAV-939 increases cytotoxicity, abrogates cancer stem-like cells phenotype and increases chemosensitivity of head and neck squamous cell carcinoma cells, Mutation Research - Genetic Toxicology and Environmental Mutagenesis, 2019 
  19.  L. Subramanian, S Maghajothi, M Singh, K. Kesh, K Ananthamohan, S Sharma, M Khullar, S M Victor, S Swarnakar, S Asthana, A S Mullasari, N R Mahapatra, A common tag nucleotide variant in MMP7 promoter increases risk for hypertension via enhanced interactions with CREB transcription factor, Hypertension, 2019. Featured as lead article in genetics section of the journal. 
  20. M Srivastava, C Suri, S Asthana* What Modulates the Usp7 Function, A Dynamic Pocket or Inter-Regulatory Domains? Biophysical Journal 116 (3), 340a-341a, 2019. 
  21. SK Thakur, M. Srivastava, A. Kumar, R. Goel, S. Asthana, SV Eswaran, A Multidimensional Approach to Explore the Use of a Small Hetero-bifunctional Crosslinker based on a Metabolite of the Kynurenine Pathway, Journal of Proteomics and Bioinformatics, 2019. 
  22.  L. Mittal, M. Srivastava, S. Asthana*, Conformational characterization of Linker underscores the mechanism of cavity formation by 227G in BVDV RdRp, ACS J. Phys Chem B, 2019.  
  23. L. Mittal, A. Kumari, C. Suri, S. Bhattacharya, S. Asthana*,Insights into structural dynamics of allosteric non-nucleoside inhibitor binding sites in Hepatitis C Virus RNA-dependent RNA polymerase, Journal of Structural biology and Dynamics, 2019. 
  24.  Molecular dynamics simulation reveals the possible druggable hot-spots of USP7, Srivastava M, Suri C, Singh M, Mathur R, Asthana S*, Oncotarget. 2018 Sep 28;9(76):34289-34305.
  25. Coumarin derivatives as promising xanthine oxidase inhibitors, Fais A, Era B, Asthana S, Sogos V, Medda R, Santana L, Uriarte E, Matos MJ, Delogu F, Kumar A, Int J Biol Macromol. 2018 Dec;120(Pt A):1286-1293.
  26. Potent inhibition of hepatitis E virus release by a cyclic peptide inhibitor of the interaction between viral open reading frame 3 protein and host tumor susceptibility gene 101. Anang S, Kaushik N, Hingane S, Kumari A, Gupta J, Asthana S, Shalimar, Nayak B, Ranjith-Kumar CT, Surjit M. J Virol. 2018 Aug 1.
  27. Scavenger receptor B type 1: expression, molecular regulation, and cholesterol transport function. Shen WJ, Asthana S, Kraemer FB, Azhar S. J Lipid Res. 2018 Jul;59(7):1114-1131. doi: 10.1194/jlr.R083121. Epub 2018 May 2. 
  28. Computational modeling suggests impaired interactions between NKX2.5 and GATA4 in individuals carrying a novel pathogenic D16N NKX2.5 mutation. Mattapally S, Singh M, Murthy KS, Asthana S*, Banerjee SK. Oncotarget. 2018 Feb 9;9(17):13713-13732. doi: 10.18632/oncotarget.24459. eCollection 2018 Mar 2.PMID:29568389
  29. Presence of a consensus DNA motif at nearby DNA sequence of the mutation susceptible CG nucleotides. Chowdhury K, Kumar S, Sharma T, Sharma A, Bhagat M, Kamai A, Ford BM, Asthana S*, Mandal CC.Gene. 2018 Jan 10;639:85-95. doi: 10.1016/j.gene.2017.10.001. Epub 2017 Oct 3.PMID:28986316
  30. A novel STK1-targeted small-molecule as an "antibiotic resistance breaker" against multidrug-resistant Staphylococcus aureus. Kant S, Asthana S, Missiakas D, Pancholi V. Sci Rep. 2017 Jul 11;7(1):5067. doi: 10.1038/s41598-017-05314-z.PMID:28698584
  31. S Aggarwal, M Kandpal, S Asthana, AKYadav. Perturbed Signaling and Role of Posttranslational Modifications in Cancer Drug Resistance. Drug Resistance in Bacteria, Fungi, Malaria, and Cancer (2017, SpringerNature)
  32. D Singla, R Bishnoi, SK Dhanda, S Asthana*Drug transporters as therapeutic targets: Computational models, challenges, and future perspective. Springer Integrative Biotechnology, (2017, Accepted, Springer).
  33. Protein Kinase C mediated Sodium Glucose transporter 1 activation in precondition induced cardio protection, A. Kanwal, S Kasetti, U K Putcha, S. Asthana*, SK Banerjee, Drug Design, Development and Therapy
  34. Structural Docking and Molecular Dynamic Studies to Decipher the Cryptic Role of Fusarium mangiferae in Mango Malformation, S Asthana*, A. Yadav, U. Kalidindi, B Singh, P Jayaswal, 2017 . 
  35. Structure/activity relationship of various hydroxycoumarins (Ar- and non-Ar-hydroxylated) and mushroom tyrosinas. S Asthana, P Zucca, A V Vargiu, E Sanjust, P Ruggerone, A Rescigno, ACS Agricultural and Food Chemistry, 2015. 
  36. A Molecular analysis provides novel insights into androgen receptor signaling in breast cancer, J Mehta, S Asthana, C C Mandal, S Saxena, Plos One, 2015.
  37. Molecular mechanism of BVDV resistance to a potent benzimidazole NNI unveiled by molecular simulations, S Asthana, S Shukla, P Ruggerone, AV Vargiu, ACS Biochemistry, 2014, 53 (44), 6941–6953. 
  38.  Metabolomics analysis and modeling suggest lysophosphocholines-PAF Receptor interaction in fibromyalgia, L Atzori, PL Caboni, B Liori, A Kumar, M L Santoru, S Asthana, E Pieroni, A Fais, B Era, E Cacace, V Ruggiero, Plos one, 2014 9(9): e107626.
  39. Different Molecular Mechanisms of Inhibition of Bovine Viral Diarrhea Virus and Hepatitis C Virus RNA-Dependent RNA Polymerases by a Novel Benzimidazole, S Asthana*, S Shukla, AV Vargiu, M Ceccarelli, P Ruggerone, G Paglietti, ME Marongiu, S Blois, G Giliberti, P La Colla, ACS Biochemistry, 2013, 52 (21), 3752-3764. This work was considered as break through work by World Biomedical Frontiers (World Biomedical Frontiers is dedicated to being on the lookout for biomedical breakthroughs that embody exploration, innovation and significant promise for pharmaceutical development).
  40. Different Molecular Mechanisms of Inhibition of Bovine Viral Diarrhea Virus and Hepatitis C Virus RNA-Dependent RNA Polymerases by a Novel Benzimidazole, Asthana S*, Shukla S, Vargiu AV, Ceccarelli M, Ruggerone P, Paglietti G, Marongiu ME, Blois S, Giliberti G, La Colla P, World Biomedical frontiers, 2013, ISSN: 2328-0166, 0166 .
  41. Point Mutation I261M Affects the Dynamics of BVDV and its Interaction with Benzimidazole Antiviral 227G, S Asthana, S Shukla, P Ruggerone, M Ceccarelli, G Giliberti, P La Colla, Biophysical Journal, 2011, 100 (3), 385-396.
  42. Mechanism of Inhibition By, and of Drug Resistance to, a Benzimidazole Inhibitor of the RNA-Dependent RNA Polymerase of Bovine Viral Diarrhoea Virus, SS Pandey$, S Asthana$, P La Colla, AV Vargiu, P Ruggerone, Biophysical Journal, 2012, 102 (3), 453-462. $ Equal contribution. 


> Suruchi Aggarwal, Manu Kandpal, Shailendra Asthana, Amit Kumar Yadav. Perturbed Signaling and Role of Posttranslational Modifications in Cancer Drug Resistance. Drug Resistance in Bacteria, Fungi, Malaria, and Cancer (2017, Accepted, SpringerNature).

> Deepak Singla, Ritika Bishnoi, Sandeep Kumar Dhanda,Shailendra Asthana, Drug transporters as therapeutic targets: Computational models, challenges, and future perspective. Springer Integrative Biotechnology, (2017, Accepted, Springer).


1.     2015 – CBCADD, Young Investigator Award, IITG.

2.     2015 – DST-SERB Early Career Young Scientist Award.

3.     2012 – International Young Scientist Grant, Regione della sardigna, Italy.

4.     2011 – Young Investigator Best Poster Award, WATOC, Spain.

5.     2011 - Young Researcher Travel grant from the Federation of European Biochemical Societies (FEBS).

6.     2011 – Young Researcher Award, Italian Society of Virology (SIV), Rome.

7.     2010 – CECAM Young Scientist Travel Grant, Italy.

8.     2010 – EMBO Young Scientist Travel Grant, France.

9.     2008 – Young Researcher Travel Grant, University of Redbound, Holland.

10.  2008 – UNICA PhD Grant, University of Cagliari, Italy.

11.  2006 – Selected as young Indian researcher in International MIUR fellowship, Italian Gov. of Science and Technology, Ministry of Science and Education, Italy, 2006 to 2008.

12.  2005- IARI-SRF

13. 2000- Gold Medal, BSc, VBS Purvanchal University.