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All Journal Pharmaceutical And Biomedical Sciences Journal (PBSJ) Eduvest - Journal of Universal Studies
Adha Dastu Illahi
Department Of Pharmacy, Faculty Of Health Sciences, Syarif Hidayatullah State Islamic University Jakarta, Banten 15412, Indonesia.
Aerospace Engineering Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Computer Science & IT Health Professions Medicine & Pharmacology Neuroscience Public Health Social Sciences

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In Silico Study of Active Compounds and Protein Targets of Orthosiphon aristatus as Alternative Therapy for Hypertension: Network Pharmacology and Docking Adha Dastu Illahi; Nur Hasanah; Gatot Fatwanto Hertono; Arry Yanuar
Eduvest - Journal of Universal Studies Vol. 4 No. 11 (2024): Journal Eduvest - Journal of Universal Studies
Publisher : Green Publisher Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.59188/eduvest.v4i11.1466

Abstract

Hypertension poses a significant global health burden, prompting exploration into alternative treatments. This study investigates the pharmacological network of Orthosiphon aristatus, aiming to uncover its therapeutic potential for hypertension. We compiled data on Orthosiphon aristatus chemical constituents and predicted potential targets for its key components. Through screening processes utilizing the Gencard database, active compounds and protein targets were identified. We examined protein target similarities between Orthosiphon aristatus and hypertension, constructing a network illustrating the relationships between active compounds and target genes. Additionally, we conducted GO function analysis and KEGG pathway enrichment to elucidate Orthosiphon aristatus role in hypertension. Notably, TP53 exhibited the highest degree of centrality, while Scutellarein and aurantiamide acetate displayed the highest affinities in molecular docking with TP53. These findings offer novel insights into Orthosiphon aristatus' potential as an adjunctive therapy for hypertension and contribute to the advancement of pharmacological interventions in this domain.
Pendekatan Molecular Docking dalam Metode Penemuan Obat Berbasis Struktur: Sebuah Tinjauan Adha Dastu Illahi; Tifany Maulida Candra
Pharmaceutical and Biomedical Sciences Journal (PBSJ) Vol. 8 No. 1 (2026)
Publisher : Pharmacy Department, Faculty of Health Sciences, UIN Syarif Hidayatullah Jakarta, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/pbsj.v8i1.50146

Abstract

Molecular docking is one of the most widely used computational techniques in computer-aided drug design (CADD) for predicting ligand binding modes and relative binding affinities toward target proteins. Although binding affinity is frequently used to evaluate docking performance, the success of molecular docking cannot be determined by a single parameter. Instead, predictive accuracy depends on the integration of multiple interrelated methodological factors. This review discusses the fundamental principles, methodologies, validation strategies, and interpretation of molecular docking in the context of structure-based drug discovery. The topics covered include protein structure quality, conformational search algorithms, scoring functions, docking workflows, and protein–ligand interaction analysis. This review highlights that the accuracy of molecular docking relies on the integration of all methodological stages, from protein structure selection to validation and result interpretation. It provides a comprehensive overview of molecular docking as an effective tool for initial screening and hypothesis generation in structure-based drug discovery prior to further validation using molecular dynamics simulations and experimental studies.
Co-Authors Arry Yanuar Gatot Fatwanto Hertono Nur Hasanah Tifany Maulida Candra