title: Computer Aided Screening of Phytochemicals from Garcinia against the Dengue NS2B/NS3 Protease.
abstract: Dengue virus NS2/NS3 protease because of its ability to cleave viral proteins is considered as an attractive target to screen antiviral agents. Medicinal plants contain a variety of phytochemicals that can be used as drug against different diseases and infections. Therefore, this study was designed to uncover possible phytochemical of different classes (Aromatic, Carbohydrates, Lignin, Saponins, Steroids, Tannins, Terpenoids, Xanthones) that could be used as inhibitors against the NS2B/NS3 protease of DENV. With the help of molecular docking, Garcinia phytochemicals found to be bound deeply inside the active site of DENV NS2B/NS3 protease among all tested phytochemicals and had interactions with catalytic triad (His51, Asp75, Ser135). Thus, it can be concluded from the study that these Gracinia phytochemicals could serve as important inhibitors to inhibit the viral replication inside the host cell. Further in-vitro investigations require confirming their efficacy.
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Tahir Ul
authors.initials: TU
authors.lastname: Qamar
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Arooj
authors.initials: A
authors.lastname: Mumtaz
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Usman Ali
authors.initials: UA
authors.lastname: Ashfaq
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Samia
authors.initials: S
authors.lastname: Azhar
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Tabeer
authors.initials: T
authors.lastname: Fatima
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Hassan
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Syed Sajid
authors.initials: SS
authors.lastname: Hussain
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Waheed
authors.initials: W
authors.lastname: Akram
authors.affiliation: Department of Bioinformatics and Biotechnology, Government College University Faisalabad (GCUF), 38000, Pakistan; Tahir ul Qamar.
authors.forename: Sobia
authors.initials: S
authors.lastname: Idrees
keywords: Catalytic traid; Dengue virus (DENV); Inhibitors; Medicinal Plants; Molecular docking; NS2/NS3 Protease; Phytochemicals
references.citation: Infect Genet Evol. 2009 Jul;9(4):523-40
references.pmid: 19460319
references.citation: PLoS Negl Trop Dis. 2008 Aug 13;2(8):e272
references.pmid: 18698358
references.citation: Biochem Biophys Res Commun. 2013 Oct 25;440(3):393-8
references.pmid: 24070610
references.citation: Bioinformation. 2013 Dec 06;9(19):993-5
references.pmid: 24391364
references.citation: J Biol Chem. 2005 Aug 5;280(31):28766-74
references.pmid: 15932883
references.citation: Asian Pac J Trop Biomed. 2013 Mar;3(3):232-6
references.pmid: 23620845
references.citation: Bioorg Med Chem. 2012 Feb 1;20(3):1213-21
references.pmid: 22249124
references.citation: Genet Vaccines Ther. 2012 Aug 28;10(1):6
references.pmid: 22929369
references.citation: Curr Opin Struct Biol. 1996 Jun;6(3):402-6
references.pmid: 8804827
references.citation: J Clin Microbiol. 2008 Oct;46(10):3276-84
references.pmid: 18685000
references.citation: Bioorg Med Chem. 2010 Feb;18(3):1331-6
references.pmid: 20042339