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Browsing Article by Author "Baidya, Anurag T. K."

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Allosteric Binding Sites of Aβ Peptides on the Acetylcholine Synthesizing Enzyme ChAT as Deduced by In Silico Molecular Modeling

Baidya, Anurag T. K.; Kumar, Amit; Kumar, Rajnish; Darreh-Shori, Taher (MDPI, 2022-06-01)

The native function of amyloid-β (Aβ) peptides is still unexplored. However, several recent reports suggest a prominent role of Aβ peptides in acetylcholine homeostasis. To clarify this role of Aβ, we have reported that ...
Deep learning tools for advancing drug discovery and development

Nag, Sagorika; Baidya, Anurag T. K.; Mathew, Alen T.; Das, Bhanuranjan; Devi, Bharti; Kumar, Rajnish; Mandal, Abhimanyu (Springer Science and Business Media Deutschland GmbH, 2022-05)

A few decades ago, drug discovery and development were limited to a bunch of medicinal chemists working in a lab with enormous amount of testing, validations, and synthetic procedures, all contributing to considerable ...
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 ...

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