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ORIGINAL ARTICLE
Year : 2022  |  Volume : 1  |  Issue : 4  |  Page : 255-275

A comparative molecular docking study of phytocompounds in red wine for the management of coronary artery disease and diabetes


1 Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be University), Pune, Maharashtra, India
2 Department of Pharmacology, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be University), Pune, Maharashtra, India

Correspondence Address:
Deepali Amol Bansode
Department of Pharmaceutical Chemistry, Poona College of Pharmacy, Bharati Vidyapeeth (Deemed to be) University, Erandwane, Pune - 411 038, Maharashtra
India
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Source of Support: None, Conflict of Interest: None


DOI: 10.4103/jpdtsm.jpdtsm_75_22

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BACKGROUND: In this study, we have investigated the binding affinity, ADME, and toxicity analysis of phytocompounds of red wine by performing molecular docking studies related to diabetes and cardioprotective activity. Our aim is to Identify the affinity of phytocompounds of red wine for the management of coronary artery disease and diabetes by performing docking. METHODS: Molecular docking and toxicity prediction were performed using AutoDock Vina, Pymol, Discovery studio, Autodock Tools, Chemdraw, Swiss ADME, and PROTOX-II tools. RESULTS: Docking investigations of phytocompounds in red wine with targeted proteins, such as 2ZJ3 and 5JMY, found that all selected phytocompounds had a high binding affinity and enhanced binding modes for selected target receptors, resulting in increased activity for diabetes and coronary artery disease. Gallotannin (hydrolysable tannin), the most major phytocompound found in red wine, has a high binding affinity for the 2ZJ3 protein, which is the isomerase domain of the human glucose: fructose-6-phosphate amidotransferase receptor (−11.9 Kcal/mol). Theaflavin has a binding affinity for the 5JMY protein of −11.4 Kcal/mol (neprilysin receptor). The binding affinity of all phytocompounds is depicted. CONCLUSION: Red wine is an alcoholic beverage that contains polyphenols such as anthocyanins, flavanols, tannins, and nonflavonoid chemicals, phenolic acids, and resveratrol. These chemicals have an effect on the pharmacological qualities of red wine. Investigators are very interested in the phenolic metabolites derived from polyphenol, phenolic acids parent molecules, and this topic needs to be researched more; hence, we conclude that docking studies of phytocompounds in red wine with targeted proteins, such as 2ZJ3 and 5JMY, found that all selected phytocompounds had a high binding affinity and enhanced binding modes for selected target receptors, resulting in management of activity for diabetes and coronary artery disease. The major drawback highlights concentration-dependent intake of red wine is highlights in the in-vivo study.


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