Antiviral phytochemicals identification from Azadirachta indica leaves against HCV NS3 protease: an in silico approach.
Hepatitis C virus (HCV) is a major health problem across the world affecting the people of all age groups. It is the main cause of hepatitis and at chronic stage causes liver cirrhosis and hepatocellular carcinoma. Various therapeutics are made against HCV but still there is a need to find out potential therapeutics to combat the virus. The goal of this study is to identify the phytochemicals of Azadirachta indica leaves having antiviral activity against HCV NS3 protease through molecular docking and simulation approach. Results show that the compound 3-Deacetyl-3-cinnamoyl-azadirachtin possesses good binding properties with HCV NS3/4A protease. It can be concluded from this study that Deacetyl-3-cinnamoyl-azadirachtin may serve as a potential inhibitor against NS3/4A protease.
a Department of Bioinformatics and Biotechnology , Government College University Faisalabad (GCUF) , Faisalabad , Pakistan.
Usman Ali
UA
Ashfaq
a Department of Bioinformatics and Biotechnology , Government College University Faisalabad (GCUF) , Faisalabad , Pakistan.
Asma
A
Jalil
a Department of Bioinformatics and Biotechnology , Government College University Faisalabad (GCUF) , Faisalabad , Pakistan.|b Center of Agricultural Biochemistry and Biotechnology (CABB) , University of Agriculture (UAF) , Faisalabad , Pakistan.
Muhammad Tahir
MT
Ul Qamar
D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D031601:Azadirachta / Q000737:chemistry*; D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000379:methods; D016174:Hepacivirus / Q000187:drug effects; D006801:Humans; D036701:Limonins / Q000737:chemistry / Q000494:pharmacology; D062105:Molecular Docking Simulation; D064209:Phytochemicals / Q000737:chemistry / Q000494:pharmacology; D018515:Plant Leaves / Q000737:chemistry; D011487:Protein Conformation; D017361:Viral Nonstructural Proteins / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism; D012697:Serine Endopeptidases; D043583:Nucleoside-Triphosphatase; D053487:DEAD-box RNA Helicases; D000085242:Viral Proteases
D000998:Antiviral Agents; D036701:Limonins; D064209:Phytochemicals; D017361:Viral Nonstructural Proteins; C084422:NS3 protein, hepatitis C virus; D012697:Serine Endopeptidases; D043583:Nucleoside-Triphosphatase; D053487:DEAD-box RNA Helicases; D000085242:Viral Proteases
Azadirachta indica; HCV; NS3/4A protease; molecular docking