Department Of Pharmaceutical Sciences and Natural Products

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Author: search.filters.author.Thareja, SureshSubject: search.filters.subject.molecular docking

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    Flavonoids as promising anticancer agents: an in silico investigation of ADMET, binding affinity by molecular docking and molecular dynamics simulations
    (Taylor and Francis Ltd., 2022-09-27T00:00:00) Biharee, Avadh; Yadav, Arpita; Jangid, Kailash; Singh, Yogesh; Kulkarni, Swanand; Sawant, Devesh M.; Kumar, Pradeep; Thareja, Suresh; Jain, Akhlesh Kumar
    Cancer is one of the most concerning diseases to humankind. Various treatment strategies are being employed for its treatment, out of which use of natural products is an essential one. Flavonoids have proven to be promising anticancer targets since decades. Also, tubulin is a significant biological target for the development of anticancer agents due to its crucial role in mitosis and abundance throughout the body. In the current study, in silico ADMET parameters of 104 flavonoids were examined, followed by molecular docking with the colchicine binding site of Tubulin protein (PDB; Id 4O2B). The best conformation from each flavonoid subcategory with the best docking score (MolDock score) was further subjected to 100 ns of molecular dynamics to investigate the protein-ligand complex�s stability. Different parameters such as RMSD, RMSF, rGy and SASA were calculated for the six flavonoids using molecular dynamic studies. The top most compound from all the six subcategories of flavonoids elicited best behavior in the colchicine binding site of Tubulin protein. This in silico study employing molecular docking and molecular dynamics simulation provides strong evidence for flavonoids to be excellent anti-tubulin agents for the treatment of cancer. Communicated by Ramaswamy H. Sarma. � 2022 Informa UK Limited, trading as Taylor & Francis Group.
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    A Review of Pyridine and Pyrimidine Derivatives as Anti-MRSA Agents
    (Bentham Science Publishers, 2022-07-06T00:00:00) Kumar, Adarsh; Singh, Ankit Kumar; Thareja, Suresh; Kumar, Pradeep
    Background: Methicillin-resistant Staphylococcus aureus (MRSA) is a Gram-positive strain whose resistance against existing antibiotics is a significant concern for researchers across the globe. Gram-positive infections, particularly methicillin-resistant Staphylococcus aureus spreading among S. aureus isolates, increased exponentially from 29% in 2009 to 47% in 2014. Literature reviews revealed that about 13-74% of S. aureus strains are Methicillin-resistant world-wide. Objective: In this article, we have summarized the mechanism of bacterium resistance, molecular targets to treat MRSA, and the activity of reported pyridine and pyrimidine derivatives against methicillin-resistant Staphylococcus aureus. Results: The data collected for this study from online peer-reviewed research articles and the Molecular-docking study of reported anti-MRSA agents performed using the Maestro Module of Schrodinger software. In silico studies showed that some pyridine derivatives have better binding interactions than standard anti-MRSA agents. Conclusion: Molecular docking studies of reported pyridine derivatives resulted in excellent hits for developing novel anti-MRSA agents. Overall, this study will be of immense importance for researchers designing and developing target-based anti-MRSA agents. � 2023 Bentham Science Publishers.