Network Pharmacology and Molecular Docking‐Based in Silico Investigation of Anti‐Atherosclerotic Phytoactives From Annona Reticulata and Ocimum Basilicum

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Authors: Premi Gelam, Ramayyappa Muddala, Siva Satya Narayana Kaipu, Sravani Boyapati, Rama Rao Vadapalli, Sathish Kumar Konidala, Kamma Harsha Sri
Cited by: 2
References: 32

Abstract

ABSTRACT Atherosclerosis (AS) remains a leading cause of cardiovascular morbidity and mortality, demanding the identification of novel and safer therapeutic strategies. While Ocimum basilicum (basil) and Annona reticulata (custard apple) have been traditionally reported to possess cardio protective effects, the underlying molecular mechanisms are not fully understood. In this study, we employed an integrative computational framework combining network pharmacology (NP), ADMET screening, molecular docking (MD), and pathway enrichment analysis to explore the multi‐target anti‐atherosclerotic potential of their phytoconstituents. Seven bioactive compounds with favorable drug‐likeness and pharmacokinetic properties were identified, of which four displayed strong binding affinities toward key targets such as HSP90AA1, STAT3, NF‐κB, and IL‐6. Gene Ontology (GO) and KEGG enrichment revealed their involvement in inflammatory signaling, oxidative stress regulation, and immune modulation pathways, central to AS progression. Toxicity predictions further supported their drug‐likeness and safety profile. Collectively, this systems‐level analysis provides mechanistic insights into the therapeutic potential of O. basilicum and A. reticulate bioactives and highlights their promise as leads for anti‐atherosclerotic drug development.

Fields of Study & Subjects

Traditional and Medicinal Uses of Annonaceae Computational Drug Discovery Methods Phytochemicals and Antioxidant Activities

Publication details

Journal / source
ChemistrySelect
Publisher
Wiley
Volume
11
Issue
11
Publication date
1 March 2026
Language
EN