Identification of potential natural analgesic compounds through molecular docking-virtual screening, molecular dynamics simulation, MM/GBSA, DFT, and ADMET computations.

ABSTRACT: This study aimed to identify bioactive compounds from twelve medicinal plants known for their analgesic and anti-inflammatory properties using in silico approaches. The phytochemical components were subjected to cross-docking analyses against receptors implicated in pain and inflammation pathways. Based on binding energies, interaction profiles, and key amino acid residues within the receptor active sites, three compounds-apigenin, kaempferol, and quercetin-demonstrated the highest affinity for the cyclooxygenase-2 (COX-2) receptor. Notably, these compounds share similar structural scaffolds and exhibit analogous interactions with critical receptor residues. Furthermore, pharmacokinetic and toxicity assessments of the selected compounds indicated favorable oral bioavailability and an overa

SUBMITTER: Hossaini Alhashemi S 

PROVIDER: S-EPMC12618688 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature