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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 3
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Research Articles

Probing intermolecular interactions and binding stability of kaempferol, quercetin and resveratrol derivatives with PPAR-γ: docking, molecular dynamics and MM/GBSA approach to reveal potent PPAR- γ agonist against cancer

Kiran Bharat Lokhandea Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, , Dr. D.Y. Patil Vidyapeeth, Pune, IndiaView further author information
,
Sangeeta Ballavb Cancer and Translational Research Laboratory, Dr. D.Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune, IndiaView further author information
,
Rohit Singh Yadava Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, , Dr. D.Y. Patil Vidyapeeth, Pune, India;b Cancer and Translational Research Laboratory, Dr. D.Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune, IndiaView further author information
,
K. Venkateswara Swamya Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology and Bioinformatics Institute, , Dr. D.Y. Patil Vidyapeeth, Pune, India;c MIT School of Bioengineering Science and Research, MIT- Art, Design and Technology University, Pune, IndiaView further author information
&
Soumya Basub Cancer and Translational Research Laboratory, Dr. D.Y. Patil Biotechnology and Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Pune, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-1726-0154View further author information
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Pages 971-981 | Received 10 Jul 2020, Accepted 02 Sep 2020, Published online: 21 Sep 2020

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Mehmet Reşit Taysi, Muammer Kirici, Mahinur Kirici, Burak Tuzun & Alireza Poustforoosh. (2023) Antioxidant enzyme activities, molecular docking studies, MM-GBSA, and molecular dynamic of chlorpyrifos in freshwater fish Capoeta umbla. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, Paul Andrew Mamza, Muhammad Tukur Ibrahim, Anshuman Chandra & Vijay Kumar Goel. Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-20.
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Articles from other publishers (11)

Sangeeta Ballav, Mrinalini Bhosale, Kiran Bharat Lokhande, Manash K. Paul, Subhash Padhye, K. Venkateswara Swamy, Amit Ranjan & Soumya Basu. (2023) Design, Synthesis, and Biological Evaluation of Novel Quercetin Derivatives as PPAR‐ γ Partial Agonists by Modulating Epithelial–Mesenchymal Transition in Lung Cancer Metastasis . Advanced Biology.
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Sangeeta Ballav, Kiran Bharat Lokhande, Rohit Singh Yadav, Payel Ghosh, K. V. Swamy & Soumya Basu. (2022) Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer. Molecular Diversity.
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Kun Zhang, Ke Wang, Chaoguo Zhang, Xiuli Teng, Dan Li & Mingwei Chen. (2022) Exploring the potential mechanism of emetine against coronavirus disease 2019 combined with lung adenocarcinoma: bioinformatics and molecular simulation analyses. BMC Cancer 22:1.
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Ashwini Prem Kumar, Subhankar Mandal, Prabitha P, Syed Faizan, B. R. Prashantha Kumar, S.P. Dhanabal & Antony Justin. (2022) Rational design, molecular docking, dynamic simulation, synthesis, PPAR-γ competitive binding and transcription analysis of novel glitazones. Journal of Molecular Structure 1265, pages 133354.
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Adewale Oluwaseun Fadaka, Odunayo Anthonia Taiwo, Oluwatosin Adebisi Dosumu, Oluwafemi Paul Owolabi, Adebola Busola Ojo, Nicole Remaliah Samantha Sibuyi, Samee Ullah, Ashwil Klein, Abram Madimabe Madiehe, Mervin Meyer & Oluwafemi Adeleke Ojo. (2022) Computational prediction of potential drug-like compounds from Cannabis sativa leaf extracts targeted towards Alzheimer therapy. Journal of Molecular Liquids 360, pages 119393.
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Ui-Hyun Park, Jin-Taek Hwang, HyeSook Youn, Eun-Joo Kim & Soo-Jong Um. (2022) Kaempferol antagonizes adipogenesis by repressing histone H3K4 methylation at PPARγ target genes. Biochemical and Biophysical Research Communications 617, pages 48-54.
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Aisha M. H. Al-Rajhi, Husam Qanash, Mohammed S. Almuhayawi, Soad K. Al Jaouni, Marwah M. Bakri, Magdah Ganash, Hanaa M. Salama, Samy Selim & Tarek M. Abdelghany. (2022) Molecular Interaction Studies and Phytochemical Characterization of Mentha pulegium L. Constituents with Multiple Biological Utilities as Antioxidant, Antimicrobial, Anticancer and Anti-Hemolytic Agents. Molecules 27:15, pages 4824.
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Lucy R. Hart, Charlotta G. Lebedenko, Saige M. Mitchell, Rachel E. Daso & Ipsita A. Banerjee. (2022) In Silico Studies of Tumor Targeted Peptide-Conjugated Natural Products for Targeting Over-Expressed Receptors in Breast Cancer Cells Using Molecular Docking, Molecular Dynamics and MMGBSA Calculations. Applied Sciences 12:1, pages 515.
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Kolade O Faloye, Shafi Mahmud, Emmanuel G Fakola, Yemisi M Oyetunde, Sunday J Fajobi, Jeremiah P Ugwo, Ayobami J Olusola, Samson O Famuyiwa, Oluwabukunmi G Olajubutu, Temitope I Oguntade & Ahmad J Obaidullah. (2022) Revealing the Acetylcholinesterase Inhibitory Potential of Phyllanthus amarus and Its Phytoconstituents: In Vitro and in Silico Approach . Bioinformatics and Biology Insights 16, pages 117793222211183.
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Haruna Isiyaku Umar, Bushra Siraj, Adeola Ajayi, Tajudeen O. Jimoh & Prosper Obed Chukwuemeka. (2021) Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus. Journal of Genetic Engineering and Biotechnology 19:1.
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Ashima Thakur, Jayant Patwa, Suyash Pant, Abha Sharma & S. J. S. Flora. (2021) Interaction study of monoisoamyl dimercaptosuccinic acid with bovine serum albumin using biophysical and molecular docking approaches. Scientific Reports 11:1.
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