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

<i>Acne vulgaris</i> is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of <i>Acne vulgaris</i>, but the individual who has it also regularly has psychological repercussions...

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Main Authors: Adeola Tawakalitu Kola-Mustapha, Muhabat Adeola Raji, Oluwakorede Adedeji, George Oche Ambrose
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
Online Access:https://www.mdpi.com/1420-3049/28/6/2849
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author Adeola Tawakalitu Kola-Mustapha
Muhabat Adeola Raji
Oluwakorede Adedeji
George Oche Ambrose
author_facet Adeola Tawakalitu Kola-Mustapha
Muhabat Adeola Raji
Oluwakorede Adedeji
George Oche Ambrose
author_sort Adeola Tawakalitu Kola-Mustapha
collection DOAJ
description <i>Acne vulgaris</i> is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of <i>Acne vulgaris</i>, 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 (<i>Azadirachta indica</i>) 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 <i>Acne vulgaris</i>. In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)-<i>N</i>-methylacetamide), ID_600826 (<i>N</i>-benzyl-2-(2-methyl-5-phenyl-3<i>H</i>-1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 (<i>N</i>-(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.
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spelling doaj.art-5c4603ff84b447ae92ac52d7f91106d92023-11-17T12:56:03ZengMDPI AGMolecules1420-30492023-03-01286284910.3390/molecules28062849Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>Adeola Tawakalitu Kola-Mustapha0Muhabat Adeola Raji1Oluwakorede Adedeji2George Oche Ambrose3College of Pharmacy, Alfaisal University Riyadh, Riyadh 11461, Saudi ArabiaDepartment of Microbiology & Immunology, Alfaisal University, Riyadh 11461, Saudi ArabiaDepartment of Pharmaceutics and Industrial Pharmacy, Faculty of Pharmaceutical Sciences, University of Ilorin, Ilorin 240101, NigeriaUniversity of Ilorin Teaching Hospital, Ilorin 240101, Nigeria<i>Acne vulgaris</i> is a common skin disorder with a complicated etiology. Papules, lesions, comedones, blackheads, and other skin lesions are common physical manifestations of <i>Acne vulgaris</i>, 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 (<i>Azadirachta indica</i>) 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 <i>Acne vulgaris</i>. In conclusion, it was discovered that the neem oil components with PubChem IDs: ID_610088 (2-(1-adamantyl)-<i>N</i>-methylacetamide), ID_600826 (<i>N</i>-benzyl-2-(2-methyl-5-phenyl-3<i>H</i>-1,3,4-thiadiazol-2-yl)acetamide), and ID_16451547 (<i>N</i>-(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.https://www.mdpi.com/1420-3049/28/6/2849<i>Azadirachta indica</i><i>Acne vulgaris</i>network pharmacologyGC-MSbinding affinitiesmolecular docking
spellingShingle Adeola Tawakalitu Kola-Mustapha
Muhabat Adeola Raji
Oluwakorede Adedeji
George Oche Ambrose
Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
Molecules
<i>Azadirachta indica</i>
<i>Acne vulgaris</i>
network pharmacology
GC-MS
binding affinities
molecular docking
title Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
title_full Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
title_fullStr Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
title_full_unstemmed Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
title_short Network Pharmacology and Molecular Modeling to Elucidate the Potential Mechanism of Neem Oil against <i>Acne vulgaris</i>
title_sort network pharmacology and molecular modeling to elucidate the potential mechanism of neem oil against i acne vulgaris i
topic <i>Azadirachta indica</i>
<i>Acne vulgaris</i>
network pharmacology
GC-MS
binding affinities
molecular docking
url https://www.mdpi.com/1420-3049/28/6/2849
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