Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against Acne vulgaris

• Published in: Molecules (Basel, Switzerland) Switzerland), 2023-03, Vol.28 (6), p.2849
• Main Authors: Kola-Mustapha, Adeola Tawakalitu, Raji, Muhabat Adeola, Adedeji, Oluwakorede, Ambrose, George Oche
• Format: Article
• Language: English
• Subjects: Acne; Acne vulgaris; Acne Vulgaris - drug therapy; Affinity; Amino acids; Azadirachta - chemistry; Azadirachta indica; binding affinities; Comedones; Cytokines; Distillation; Etiology; Gas chromatography; GC-MS; Humans; Hydrogen bonds; Immune system; Kinases; Lesions; Mass spectrometry; Mass spectroscopy; Molecular docking; Molecular Docking Simulation; Molecular modelling; Neem; Neem oil; Network Pharmacology; Pathophysiology; Pharmacology; Proteins; Skin diseases; Skin lesions; Stat1 protein; Steam distillation; Syk protein; Terpenes - chemistry; Therapeutic targets; Vegetable oils
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules28062849

is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of , but the individual who has it also regularly has psychological repercussions. Natural oils are being utilized more and more to treat skin conditions since they have fewer negative effects and are expected to provide benefits. Using network pharmacology, this study aims to ascertain if neem oil has any anti-acne benefits and, if so, to speculate on probable mechanisms of action for such effects. The neem leaves ( ) were collected, verified, authenticated, and assigned a voucher number. After steam distillation was used to extract the neem oil, the phytochemical components of the oil were examined using gas chromatography-mass spectrometry (GC-MS). The components of the oil were computationally examined for drug-likeness using Lipinski's criteria. The Pharm Mapper service was used to anticipate the targets. Prior to pathway and protein-protein interaction investigations, molecular docking was performed to predict binding affinity. Neem oil was discovered to be a potential target for STAT1, CSK, CRABP2, and SYK genes in the treatment of . In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)- -methylacetamide), ID_600826 ( -benzyl-2-(2-methyl-5-phenyl-3 -1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 ( -(3-methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide) have strong affinities for these drug targets and may thus be used as therapeutic agents in the treatment of acne.