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

Abstract

Acne vulgaris is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of Acne vulgaris, 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 (Azadirachta indica) 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 Acne vulgaris. In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)-N-methylacetamide), ID_600826 (N-benzyl-2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 (N-(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.

Bioactive Compounds from Natural Sources as Potential Adjuvants in the Treatment of Mild Acne Vulgaris

“…Ten compounds met the drug-likeness requirements (Lipinski's rule) and therefore underwent molecular docking on four selected targets for the treatment of AV. From this integrated study emerged that three of the main components of the neem oil, namely (2-(1-adamantyl)-Nmethylacetamide), (N-benzyl-2-(2-methyl-5-phenyl-3H-1,3,4-thiadiazol-2-yl)acetamide) and (N-(3methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide), PubChem ID_610088, PubChem ID_600826 and PubChem ID_16451547 (Figure 17), respectively, possess high binding affinity towards the genes STAT1, CSK, CRABP2 and SYK [50].…”

Avances en modelos in silico para el descubrimiento rápido de fármacos: transformando la farmacología computacional

“…La dinámica molecular ofrece una ventana al comportamiento dinámico de las moléculas en entornos similares a los biológicos, permitiendo ajustes precisos en el diseño de nuevos fármacos para mejorar su eficacia y reducir los efectos secundarios. Kola-Mustapha et al (2023), proporcionan un ejemplo específico de cómo el modelado molecular y la farmacología de redes pueden elucidar los mecanismos potenciales de acción de terapias naturales, como el aceite de neem contra el acné vulgaris. Este estudio demuestra la capacidad de los modelos in silico para integrar datos de múltiples escalas y sistemas, desde la interacción molecular hasta los efectos terapéuticos observados, ofreciendo una metodología prometedora para el descubrimiento de fármacos basados en compuestos naturales.…”

Bioactive Compounds from Medicinal Plants as Potential Adjuvants in the Treatment of Mild Acne Vulgaris

“…Ten compounds met the drug-likeness requirements (Lipinski's rule) and therefore underwent molecular docking on four selected targets for the treatment of AV. From this integrated study, it emerged that three of the main components of the neem oil, namely (2-(1-adamantyl)-N-methylacetamide), (N-benzyl-2-(2-methyl-5phenyl-3H-1,3,4-thiadiazol-2-yl)acetamide) and (N-(3-methoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide) (PubChem ID_610088, PubChem ID_600826, and PubChem ID_16451547 (Figure 17), respectively) possess high binding affinity towards the genes STAT1, CSK, CRABP2, and SYK [30].…”