NETWORK PHARMACOLOGY DAN MOLECULAR DOCKING EKSTRAK KULIT JERUK MANIS (CITRUS SINENSIS) SEBAGAI KANDIDAT SENYAWA ANTIVIRAL TERHADAP VIRUS HERPES SIMPLEX TIPE-I

FIKRIA, NAHLA AKILA and Shiyan, Shaum and Syarif, Nirwan (2024) NETWORK PHARMACOLOGY DAN MOLECULAR DOCKING EKSTRAK KULIT JERUK MANIS (CITRUS SINENSIS) SEBAGAI KANDIDAT SENYAWA ANTIVIRAL TERHADAP VIRUS HERPES SIMPLEX TIPE-I. Undergraduate thesis, Sriwijaya University.

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Abstract

Herpes Simplex Virus Type-1 (HSV-1) is a common virus responsible for skin and genital infections. This research employs an in silico approach to predict the target mechanisms of sweet orange (Citrus sinensis) peel extract against HSV-1. The investigated peel extract is known for its antiviral properties aimed at preventing HSV-1 infection through molecular interactions. SwissTargetPrediction and GeneCards databases identify active compounds in sweet orange peel, predicting their targets in various diseases. The STRING and STITCH databases are utilized to analyze interactions between proteins and compound-protein relationships. A network depicting two-dimensional topology maps in each node and analyzing the pharmacological basis of compounds with their associated proteins is constructed using the Cytoscape database. This network reveals five compounds and 20 targets, with genistein, naringin, and palmitate identified as the most potent compounds in sweet orange peel against HSV-1's antiviral properties. Key protein targets for HSV-1 antivirus activity include AKT1, BCL2, TNF, and STAT3. Physicochemical property predictions through the SwissADME database, using Acyclovir as a reference compound, demonstrate that the test compounds adhere to Lipinski's rules and have potential for oral drug development. Molecular interaction analysis of genistein, naringin, and palmitate with AKT1, BCL2, TNF, and STAT3 receptors indicates biological activity comparable to the reference compound Acyclovir. Molecular docking reveals a strong interaction between naringin and AKT1, with a binding affinity of -9.166 kcal/mol. Naringin in sweet orange peel interacts with receptors at the active site with superior affinity compared to the reference compound.

Item Type:	Thesis (Undergraduate)
Uncontrolled Keywords:	Kulit jeruk manis, antiviral HSV-1, network pharmacology, molecular docking, senyawa fiokimia
Subjects:	R Medicine > RS Pharmacy and materia medica > RS189-190 Assay methods. Standardization. Analysis R Medicine > RS Pharmacy and materia medica > RS192-199 Pharmaceutical technology
Divisions:	08-Faculty of Mathematics and Natural Science > 48201-Pharmacy (S1)
Depositing User:	Nahla Akila Fikria
Date Deposited:	20 Jan 2024 02:49
Last Modified:	20 Jan 2024 02:49
URI:	http://repository.unsri.ac.id/id/eprint/138920

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