title: Computational Approach Towards Exploring Potential Anti-Chikungunya Activity of Selected Flavonoids.
abstract: Chikungunya virus (CHIKV) is a mosquito-borne alphavirus that causes chikungunya infection in humans. Despite the widespread distribution of CHIKV, no antiviral medication or vaccine is available against this virus. Therefore, it is crucial to find an effective compound to combat CHIKV. We aimed to predict the possible interactions between non-structural protein 3 (nsP) of CHIKV as one of the most important viral elements in CHIKV intracellular replication and 3 potential flavonoids using a computational approach. The 3-dimensional structure of nsP3 was retrieved from the Protein Data Bank, prepared and, using AutoDock Vina, docked with baicalin, naringenin and quercetagetin as ligands. The first-rated ligand with the strongest binding affinity towards the targeted protein was determined based on the minimum binding energy. Further analysis was conducted to identify both the active site of the protein that reacts with the tested ligands and all of the existing intermolecular bonds. Compared to the other ligands, baicalin was identified as the most potential inhibitor of viral activity by showing the best binding affinity (-9.8 kcal/mol). Baicalin can be considered a good candidate for further evaluation as a potentially efficient antiviral against CHIKV.
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Seyedeh Somayeh
authors.initials: SS
authors.lastname: Seyedi
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Munirah
authors.initials: M
authors.lastname: Shukri
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Pouya
authors.initials: P
authors.lastname: Hassandarvish
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Adrian
authors.initials: A
authors.lastname: Oo
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Esaki Muthu
authors.initials: EM
authors.lastname: Shankar
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Sazaly
authors.initials: S
authors.lastname: Abubakar
authors.affiliation: Tropical Infectious Diseases Research and Education Center, Department of Medical Microbiology, Faculty of Medicine, University of Malaya, 50603 Kuala Lumpur, Malaysia.
authors.forename: Keivan
authors.initials: K
authors.lastname: Zandi
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D002646:Chikungunya virus / Q000737:chemistry* / Q000378:metabolism; D002867:Chromones / Q000737:chemistry / Q000494:pharmacology*; D044950:Flavanones / Q000737:chemistry / Q000494:pharmacology*; D047309:Flavones; D005419:Flavonoids / Q000737:chemistry / Q000494:pharmacology*; D062105:Molecular Docking Simulation; D011485:Protein Binding; D017361:Viral Nonstructural Proteins / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000998:Antiviral Agents; D002867:Chromones; D044950:Flavanones; D047309:Flavones; D005419:Flavonoids; D017361:Viral Nonstructural Proteins; C038044:baicalin; C005273:naringenin; C079163:quercetagetin