Browsing by Author "Mahapatra, Manoj Kumar"

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Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors

Devi, Bharti; Vasishta, Sumukh Satyanarayana; Das, Bhanuranjan; Baidya, Anurag T. K.; Rampa, Rahul Salmon; Mahapatra, Manoj Kumar; Kumar, Rajnish (Institute for Ionics, 2023-02-06)

Protein tyrosine phosphatases (PTPs) are the group of enzymes that control both cellular activity and the dephosphorylation of tyrosine (Tyr)-phosphorylated proteins. Dysregulation of PTP1B has contributed to numerous ...
Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors

Uniyal, Ankit; Mahapatra, Manoj Kumar; Tiwari, Vinod; Sandhir, Rajat; Kumar, Rajnish (Taylor and Francis Ltd., 2022-05)

COVID-19 pandemic has created a healthcare crisis across the world and has put human life under life-threatening circumstances. The recent discovery of the crystallized structure of the main protease (Mpro) from SARS-CoV-2 ...

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