Computational and Structural Biology Publications | Computational and Structural Biology Laboratory

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Our Recent Publications

Singh, V., Pant, T., Kumar, Y., Bhatnagar, S. (2025). Novel potent heterocyclicGrb2–SH2 domain antagonists as potential anti-proliferative agents. Biochemical andBiophysical Research Communications, 760, 151680.

Sharma, A., Tayal, S., Bhatnagar, S. (2025). Analysis of stress response in multiple bacterial pathogens using a network biology approach. Scientific Reports, 15(1), 15342.

Gupta S, Gupta D, Bhatnagar S. Analysis of SARS-CoV-2 genome evolutionary patterns. Microbiol Spectr. 2024 ;12(2):e0265423.

Singh V, Singh N, Pradhan A, Kumar Y, Bhatnagar S. Structure-activity relationships of dihydropyrimidone inhibitors against native and auto-processed human neutrophil elastase. Comput Biol Med. 2023 Jul;161:107004.

Singh V, Kumar Y, Bhatnagar S. Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase. SAR QSAR Environ Res. 2024 ;35(8):729-756.

Tayal S, Singh V, Bhatnagar S. 3D-QSAR and ADMET studies of morpholino- pyrimidine inhibitors of DprE1 from Mycobacterium tuberculosis. J Biomol Struct Dyn. 2023 Dec 19:1-20.

Tayal S, Bhatnagar S. Role of molecular mimicry in the SARS-CoV-2-human interactome for pathogenesis of cardiovascular diseases: An update to ImitateDB. Comput Biol Chem. 2023;106:107919.

Tayal S, Bhatia V, Mehrotra T, Bhatnagar S. ImitateDB: A database for domain and motif mimicry incorporating host and pathogen protein interactions. Amino Acids. 2022;54(6):923-934.

Kulshreshtha, A., & Bhatnagar, S. (2026). Impact of loss-of-function variations of PCSK9 on LDLR interaction and dynamics: Implications for heart function. Biochemical and biophysical research communications, 799, 153224. https://doi.org/10.1016/j.bbrc.2025.153224