title: In silico studies of medicinal compounds against hepatitis C capsid protein from north India.
abstract: Hepatitis viral infection is a leading cause of chronic hepatitis, cirrhosis, and hepatocellular carcinoma (HCC). Over one million people are estimated to be persistently infected with hepatitis C virus (HCV) worldwide. As capsid core protein is the key element in spreading HCV; hence, it is considered to be the superlative target of antiviral compounds. Novel drug inhibitors of HCV are in need to complement or replace the current treatments such as pegylated interferon's and ribavirin as they are partially booming and beset with various side effects. Our study was conducted to predict 3D structure of capsid core protein of HCV from northern part of India. Core, the capsid protein of HCV, handles the assembly and packaging of HCV RNA genome and is the least variable of all the ten HCV proteins among the six HCV genotypes. Therefore, we screened four phytochemicals inhibitors that are known to disrupt the interactions of core and other HCV proteins such as (a) epigallocatechin gallate (EGCG), (b) ladanein, (c) naringenin, and (d) silybin extracted from medicinal plants; targeted against active site of residues of HCV-genotype 3 (G3) (Q68867) and its subtypes 3b (Q68861) and 3g (Q68865) from north India. To study the inhibitory activity of the recruited flavonoids, we conducted a quantitative structure-activity relationship (QSAR). Furthermore, docking interaction suggests that EGCG showed a maximum number of hydrogen bond (H-bond) interactions with all the three modeled capsid proteins with high interaction energy followed by naringenin and silybin. Thus, our results strongly correlate the inhibitory activity of the selected bioflavonoid. Finally, the dynamic predicted capsid protein molecule of HCV virion provides a general avenue to target structure-based antiviral compounds that support the hypothesis that the screened inhibitors for viral capsid might constitute new class of potent agents but further confirmation is necessary using in vitro and in vivo studies.
authors.affiliation: Post Graduate Department of Biotechnology, Jamal Mohamed College, Tiruchirappalli, India. ; Center of Excellence in Genomic Medicine Research, King Abdulaziz University, Jeddah, Saudi Arabia. ; Department of Animal Science, Bharathidasan University, Tiruchirappalli, India.
authors.forename: Shilu
authors.initials: S
authors.lastname: Mathew
authors.affiliation: Department of Biochemistry, King Abdul Aziz University, Jeddah, Saudi Arabia.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Faheem
authors.affiliation: Department of Animal Science, Bharathidasan University, Tiruchirappalli, India.
authors.forename: Govindaraju
authors.initials: G
authors.lastname: Archunan
authors.affiliation: Post Graduate Department of Botany, Jamal Mohamed College, Tiruchirappalli, Tamil Nadu, India.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ilyas
authors.affiliation: Post Graduate Department of Biotechnology, Jamal Mohamed College, Tiruchirappalli, India.
authors.forename: Nargis
authors.initials: N
authors.lastname: Begum
authors.affiliation: Post Graduate Department of Biotechnology, Jamal Mohamed College, Tiruchirappalli, India.
authors.forename: Syed
authors.initials: S
authors.lastname: Jahangir
authors.affiliation: King Fahd Medical Research Center, King Abdul Aziz University, Jeddah, Saudi Arabia.
authors.forename: Ishtiaq
authors.initials: I
authors.lastname: Qadri
authors.affiliation: Center of Excellence in Genomic Medicine Research, King Abdulaziz University, Jeddah, Saudi Arabia.
authors.forename: Mohammad Al
authors.initials: MA
authors.lastname: Qahtani
authors.affiliation: Department of Multimedia Technology, Karunya University, Coimbatore, India.
authors.forename: Shiny
authors.initials: S
authors.lastname: Mathew
keywords: capsid protein; docking; hepatitis C virus; hepatocellular carcinoma; inhibitors