In-Silico Docking Study of Punarnavoside from Boerhavia diffusa Against COX-2, ACE, and Amylase: A Computational Exploration of a Rare Indigenous Bioactive
Year: 2025
Type: article
Abstract: This paper presents an in-silico molecular docking investigation of Punarnavoside, a phytochemical derived from Boerhavia diffusa, against three key human enzymes: Cyclooxygenase-2 (COX-2), Angiotensin-Converting Enzyme (ACE), and Alpha-Amylase. These enzymes are pharmacologically relevant in the treatment of inflammation, hypertension, and metabolic disorders. Using AutoDock Vina, the binding affinities and interaction types of Punarnavoside with each enzyme were calculated. The results revealed strong binding energies and key residue engagement, suggesting Punarnavoside’s polypharmacological potential. The docking was further analyzed and visualized using UCSF Chimera. The study includes comparative binding analysis, bar and pie charts illustrating interaction data, and 3D structural visuals for all docking targets. This work was independently conducted and designed to contribute to the scientific validation of traditional medicinal plants using computational biochemistry. The findings offer a modern rationale for the traditional use of Boerhavia diffusa and support the development of Punarnavoside as a potential lead compound in natural, multi-target drug discovery.
Author: Rahul Das
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6930506137
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