An in-silico Approach: Design, Homology Modeling, Molecular Docking, MM/GBSA Simulations, and ADMET Screening of Novel 1,3,4-oxadiazoles as PLK1inhibitors

Autor: null Revanasiddappa BC, Sindhya Malkaje, Mahendra Gowdru Srinivasa, Shridhar Deshpande N, Suharsha Navada

Publikováno v: Current drug research reviews.

Background: Breast cancer is the most commonly diagnosed and major cause of cancer-related deaths in women worldwide. Disruption of the normal regulation of cell cycle progression and proliferation are the major events leading to cancer. Human Polo-l

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::830c7d955d31eafb824b1caf99fc7fa4
https://pubmed.ncbi.nlm.nih.gov/36017854

An efficient one-pot synthesis of coumarin-amino acid derivatives as potential anti-inflammatory and antioxidant agents

Autor: Yadav D. Bodke, Vijay Kumar M, Mamata Devendra Naik, Revanasiddappa Bc

A series of seven coumarinyl-amino acid ester conjugates have been synthesized and characterized by NMR (1H and 13C) and mass spectra. Further, the compounds were investigated for their therapeutic applications such as anti-inflammatory and antioxida

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::169f5bbdb48edf316832923c89777bc8

In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies.

Autor: Ghate SD; Center for Bioinformatics, NITTE Deemed to be University, Mangaluru, 575018, India. sudeep1129@gmail.com.; Central Research Laboratory, KS Hegde Medical Academy, NITTE Deemed to be University, Mangaluru, 575018, India. sudeep1129@gmail.com., Pinto L; Center for Bioinformatics, NITTE Deemed to be University, Mangaluru, 575018, India., Alva S; Center for Bioinformatics, NITTE Deemed to be University, Mangaluru, 575018, India., Srinivasa MG; Department of Pharmaceutical Chemistry, Nitte (Deemed to be University) NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Mangaluru, 575018, India., Vangala RK; Institute for Applied Research and Innovation, Neuome Technologies Pvt. Ltd., Bangalore Bioinnovation Centre, IBAB Campus, Electronic City Phase 1, Bangalore, 560100, India., Naik P; Department of Biosciences, Mangalore University, Mangaluru, 574199, India., Revanasiddappa BC; Department of Pharmaceutical Chemistry, Nitte (Deemed to be University) NGSM Institute of Pharmaceutical Sciences (NGSMIPS), Mangaluru, 575018, India., Rao RSP; Center for Bioinformatics, NITTE Deemed to be University, Mangaluru, 575018, India. drrsprao@gmail.com.; Central Research Laboratory, KS Hegde Medical Academy, NITTE Deemed to be University, Mangaluru, 575018, India. drrsprao@gmail.com.

Publikováno v: Molecular diversity [Mol Divers] 2024 Dec; Vol. 28 (6), pp. 4067-4086. Date of Electronic Publication: 2024 Mar 22.

Virtual screening, pharmacokinetics & MD simulation study of active phytoconstituents of Ficus Carica Linn. against PPAR-γ in diabetes mellitus.

Autor: Deshpande N S; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS) Nitte (Deemed to Be University, Mangalore, Karnataka, India., Dwivedi PSR; Department of Pharmacology, NGSM Institute of Pharmaceutical Sciences (NGSMIPS) Nitte (Deemed to Be University), Mangalore, Karnataka, India., Revanasiddappa BC; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences (NGSMIPS) Nitte (Deemed to Be University, Mangalore, Karnataka, India.

Publikováno v: Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Nov 10, pp. 1-17. Date of Electronic Publication: 2023 Nov 10.

An In-silico Approach: Design, Homology Modeling, Molecular Docking, MM/GBSA Simulations, and ADMET Screening of Novel 1,3,4-oxadiazoles as PLK1inhibitors.

Autor: Malkaje S; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, (NGSMIPS), Nitte (Deemed to be University) Mangalore, Karnataka, India., Srinivasa MG; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, (NGSMIPS), Nitte (Deemed to be University) Mangalore, Karnataka, India., Deshpande N S; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, (NGSMIPS), Nitte (Deemed to be University) Mangalore, Karnataka, India., Navada S; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, (NGSMIPS), Nitte (Deemed to be University) Mangalore, Karnataka, India., Revanasiddappa Bc; Department of Pharmaceutical Chemistry, NGSM Institute of Pharmaceutical Sciences, (NGSMIPS), Nitte (Deemed to be University) Mangalore, Karnataka, India.

Publikováno v: Current drug research reviews [Curr Drug Res Rev] 2023; Vol. 15 (1), pp. 88-100.