A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme.

P Solanki, N Rana, PC Jha, A Manhas - Biocell, 2023 - search.ebscohost.com
Cancer is considered one of the most lethal diseases responsible for causing deaths
worldwide. Although there have been many breakthroughs in anticancer development …

Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches

A Sharma, J Vora, D Patel, S Sinha… - Journal of …, 2022 - Taylor & Francis
The recently emerged COVID-19 has been declared a pandemic by the World Health
Organization as to date; no therapeutic drug/vaccine is available for the treatment. Due to …

Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational …

N Rana, D Patel, M Parmar, N Mukherjee, PC Jha… - Scientific Reports, 2023 - nature.com
Cancer has been viewed as one of the deadliest diseases worldwide. Among various types
of cancer, breast cancer is the most common type of cancer in women …

Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by molecular dynamics simulations

M Parmar, R Thumar, B Patel, M Athar, PC Jha… - Structural Chemistry, 2023 - Springer
Novel coronavirus SARS-CoV-2 has infected millions of people with thousands of mortalities
globally. The main protease (Mpro) is vital in processing replicase polyproteins. Both the …

In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling …

U Panwar, SK Singh - Computational Biology and Chemistry, 2021 - Elsevier
The rapid increase of HIV-1 infection throughout the globe has a high demand for a superior
drug with lesser side effects. LEDGF/p75, the human Lens Epithelium-Derived Growth …

Uncovering the interaction interface between Harpin (Hpa1) and rice Aquaporin (OsPIP1; 3) through protein–protein docking: An in silico approach

J Patoliya, K Thaker, K Rabadiya, D Patel… - Molecular …, 2024 - Springer
Hpa1 (a type of harpin) is involved in T3SS (Type III Secretion System) assembly in the
infection mechanism by Xanthomonas Oryzae pv. oryzae (Xoo). Hpa1 interacts with the …

Computational design of phosphatidylinositol 3-kinase inhibitors

I Rani, A Goyal, M Sharma - ASSAY and Drug Development …, 2022 - liebertpub.com
One of the most sought-after therapeutic targets for treating human cancers is the
phosphoinositide 3-kinase; PI3k is an integral part of the PI3K/protein kinase B signaling …

An in-silico approach to unravel the structure of 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase (DAHPS): a critical enzyme for sennoside biosynthesis in …

K Thaker, J Patoliya, K Rabadiya, D Patel… - Journal of …, 2024 - Taylor & Francis
The laxative properties of senna are attributed to the presence of sennosides produced in
the plant. The low production level of sennosides in the plant is an important impediment to …

Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria

A Manhas, S Kediya, PC Jha - Frontiers in Computational …, 2022 - benthamdirect.com
Malaria remains to be a life-threatening disease in the develo** world. Recent reports
show that the worldwide progress in reducing malaria has slowed. It accounts for causing …

[HTML][HTML] Homology modeling, binding site identification, molecular docking and molecular dynamics simulation study of emerging and promising drug target of Wnt …

V Goswami, D Patel, S Rohit, U Chaube, B Patel - Results in Chemistry, 2024 - Elsevier
Wnt signaling is a critical pathway involved in cell proliferation, differentiation and cellular
homeostasis. To address treatment need of diseases associated with the dysregulated Wnt …