Ethyl 4-(4-methylphenyl)-4-pentenoate from Vetiveria zizanioides Inhibits Dengue NS2B-NS3 Protease and Prevents Viral Assembly: A Computational Molecular Dynamics and Docking Study.
Around 50 % of the world's population is at the risk of dengue, a viral infection. Presently, there are not many drugs and prophylactic measures available to control dengue viral infection, and hence, there is an urgent need to develop effective antidengue compound from natural sources. In the current study, we explored the antiviral properties of the medicinal plant Vetiveria zizanioides against dengue virus. Initially, the antiviral properties of active compounds were examined using docking analysis along with reference ligand. The enzyme-ligand complex which showed higher binding affinity than the reference ligand was employed for subsequent analysis. The stability of the top scoring enzyme-ligand complex was further validated using molecular simulation studies. On the whole, the study reveals that the compound Ethyl 4-(4-methylphenyl)-4-pentenoate has an effective antiviral property, which can serve as a potential lead molecule in drug discovery process.
Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India.
P
P
Lavanya
Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India.
Sudha
S
Ramaiah
Medical & Biological Computing Laboratory, School of Biosciences and Technology, VIT University, Vellore, 632014, Tamil Nadu, India. aanand@vit.ac.in.
Anand
A
Anbarasu
D000998:Antiviral Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D020134:Catalytic Domain; D049930:Chrysopogon / Q000737:chemistry* / Q000378:metabolism; D003716:Dengue Virus / Q000201:enzymology / Q000378:metabolism; D005229:Fatty Acids, Monounsaturated / Q000737:chemistry* / Q000494:pharmacology; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D012697:Serine Endopeptidases / Q000737:chemistry* / Q000378:metabolism; D014764:Viral Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D019065:Virus Assembly / Q000187:drug effects; D000085242:Viral Proteases
D000998:Antiviral Agents; D005229:Fatty Acids, Monounsaturated; D012697:Serine Endopeptidases; D014764:Viral Proteins; C009785:4-pentenoic acid; C504449:NS3 protease, dengue virus; D000085242:Viral Proteases
ADMET; Dengue virus; Molecular dynamics; NS2B–NS3 protease; Vetiveria zizanioides