A. Baidya

发表

Computational study of the furin cleavage domain of SARS-CoV-2: delta binds strongest of extant variants

J. Arsuaga, G. Gonzalez, M. Jawaid, 2022, bioRxiv.

In silico modelling, identification of crucial molecular fingerprints, and prediction of new possible substrates of human organic cationic transporters 1 and 2

S. Gayen, S. A. Amin, N. Adhikari, 2020 .

Deep learning tools for advancing drug discovery and development

A. Baidya, Sagorika Nag, Abhimanyu Mandal, 2022, 3 Biotech.

Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions

R. Sandhir, Rajnish Kumar, A. Baidya, 2022, The Journal of Steroid Biochemistry and Molecular Biology.

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

Rajnish Kumar, Amit Kumar, T. Darreh-Shori, 2022, International journal of molecular sciences.

N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

Rajnish Kumar, A. Baidya, Alen T. Mathew, 2022, Proteins.

Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics

S. Gayen, K. Ghosh, Dipayan Mondal, 2019, Toxicology mechanisms and methods.

Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide

Rajnish Kumar, T. Darreh-Shori, Tanmay Rom, 2022, Journal of Molecular Structure.

Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors.

B. Långström, Rajnish Kumar, T. Darreh-Shori, 2023, ACS chemical neuroscience.

Insight into structural features of phenyltetrazole derivatives as ABCG2 inhibitors for the treatment of multidrug resistance in cancer

S. Gayen, N. Adhikari, T. Jha, 2019, SAR and QSAR in environmental research.

Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies

Anil Kumar, Rajnish Kumar, Kashmiri Lal, 2021, Molecular Diversity.

Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics

Akhilesh, V. Tiwari, Rajnish Kumar, 2021, Journal of biomolecular structure & dynamics.

Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study

Rajnish Kumar, A. Baidya, Alen T. Mathew, 2023, Molecular diversity.

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

Rajnish Kumar, Manojkumar Mahapatra, A. Baidya, 2023, Molecular diversity.

N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

A. Baidya, Alen T. Mathew, Bhanuranjan Das, 2022, Proteins.

Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.

A. Baidya, Alen T. Mathew, Bhanuranjan Das, 2022, Bioorganic & medicinal chemistry.

Design, synthesis, biological evaluation and molecular dynamics of some novel 3-phenylpyrazolo[1,5-a]pyrimidine-2,7(1H,4H)-dione based compounds as anti-tubercular agents.

P. Murumkar, Rahul R. Barot, A. Baidya, 2023, Journal of biomolecular structure & dynamics.

Repurposing Duloxetine as a Potent Butyrylcholinesterase Inhibitor: Potential Cholinergic Enhancing Benefits for Elderly Individuals with Depression and Cognitive Impairment

Amit Kumar, T. Darreh-Shori, A. Baidya, 2024, ACS omega.

Catalyzing a Cure: Discovery and development of LRRK2 inhibitors for the treatment of Parkinson's disease.

R. Sandhir, A. Baidya, Alen T. Mathew, 2023, Bioorganic chemistry.