In‐Silico Study of Myrica esculenta Phytochemicals Involving ADMET Profiling, Molecular Docking, MD Simulations, and MM‐GBSA Studies in Search of Antioxidant Against NADPH Oxidase 2 (NOX2)
Year: 2025
Type: article
Abstract: Myrica esculenta , also known as Katphal, Kaphal or Boxberry, is found in the Himalayan region of India. It is widely recognised for its traditional medicinal applications and therapeutic potential. In this study, phytochemicals from M. esculenta were investigated as potential inhibitors of NADPH oxidase 2 (NOX2), an enzyme closely associated with oxidative stress and antioxidant activity, using \mathrm{in silico} drug design approaches.55 phytochemicals from the plant were screened using molecular docking, revealing 14 compounds with notable binding affinities (−7.7 to −6.4 kcal/mol). ADMET and drug‐likeness analyses showed most compounds complied with Lipinski’s rule of five, indicating good drug potential. Daucosterol and epigallocatechin‐3‐O‐gallate exhibited the highest binding affinity (−7.7 kcal/mol) and favourable pharmacokinetic profiles. Molecular dynamics simulations (500 ns) and MM‐GBSA binding free energy calculations confirmed stable interactions with the NOX2 receptor. These findings highlight daucosterol (1) and epigallocatechin‐3‐O‐gallate (2) as promising natural antioxidant drug candidates deserving further in vitro and in vivo validation.
Source: ChemistrySelect
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4415737232