An In Silico Study: Phytochemical Compounds Screening of Garcinia atroviridis Griff. ex T. Anders as Anti-DENV

Abstract

Dengue virus (DENV) is still global problem and infecting millions of people a year. This virus belongs to Flavivirus and consists of the structural and non-structural proteins including envelop (E), capsid (C), NS2B/NS3, and NS5. Garcinia atroviridis Griff. ex T. Anders is traditional plant that has broad potential as antioxidant, antibacterial, and anti-cancer activities. However, the anti-DENV potential of this plant is uncertain. The objective of this research is to find out the potential of the phytochemical compounds of G. atroviridis as DENV antiviral drugs targeting E, C, NSB2/NS3, and NS5 proteins using molecular simulation approach. Sample retrieval was obtained from PubChem and RCSB PDB. Drug-likeness analysis has been assessed with Swiss ADME based on the pharmacology and pharmacokinetics aspects. Toxicity prediction was done by pkCSM webserver. PyRx was carried out to screen ligand-protein interaction virtually. Visualization of the best interaction was displayed by BIOVIA Discovery Studio. CABS-flex 2.0 version webserver was performed to predict stability interaction. Atroviridin was determined as the most promising as DENV antiviral to be tested by the wet laboratory approach.

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“…In silico can help in the identification of test molecules, prediction of results, side effects, mechanisms of action, and bioavailability of herbal medicines [7,25]. In addition, the use of in silico can narrow the drug target so that it can reduce the time and costs of in vitro trials [26,27]. In contrast to synthetic drugs, herbal medicines with a combination of ingredients have a complex chemical composition, so identification of therapeutic effects is needed as support in using these drugs in clinical decisions [28].…”