title: Novel quinoxalinyl chalcone hybrid scaffolds as enoyl ACP reductase inhibitors: Synthesis, molecular docking and biological evaluation.
abstract: We report herein, first ever synthesis of series of novel differently substituted quinoxalinyl chalcones using Claisen Schmidt condensation, its molecular docking studies, and potential to be good anti-microbial, anti-tubercular and anti-cancer agents. The antimicrobial studies were carried out against Staphylococcus aureus, Escherichia coli and Candida albicans using disc diffusion procedure. The selected chalcones were tested for anti-cancer and cytotoxicity activity against MCF-7 cancer cell line using MTT assay method. All the synthesized compounds were screened for in vitro anti-tubercular screening against MtbH37RV strains by Alamar blue dye method. These results were compared with molecular docking studies carried out on Mycobacterium tuberculosis enzyme enoyl ACP reductase using Surflex-Dock program that is interfaced with Sybyl-X 2.0. SAR analysis for antimicrobial and antitubercular activity has also been proposed.
authors.affiliation: Dnyanprassarak Mandal's College and Research Centre, Assagao, Mapusa-Bardez, Goa 403507, India. Electronic address: desai_vidya@ymail.com.
authors.forename: Vidya
authors.initials: V
authors.lastname: Desai
authors.affiliation: Dnyanprassarak Mandal's College and Research Centre, Assagao, Mapusa-Bardez, Goa 403507, India.
authors.forename: Sulaksha
authors.initials: S
authors.lastname: Desai
authors.affiliation: Dnyanprassarak Mandal's College and Research Centre, Assagao, Mapusa-Bardez, Goa 403507, India.
authors.forename: Sonia Naik
authors.initials: SN
authors.lastname: Gaonkar
authors.affiliation: Dnyanprassarak Mandal's College and Research Centre, Assagao, Mapusa-Bardez, Goa 403507, India.
authors.forename: Uddesh
authors.initials: U
authors.lastname: Palyekar
authors.affiliation: Novel Drug Design and Discovery Laboratory, Department of Pharmaceutical Chemistry, S.E.T.'s College of Pharmacy, Sangolli Rayanna Nagar, Dharwad 580002, India.
authors.forename: Shrinivas D
authors.initials: SD
authors.lastname: Joshi
authors.affiliation: Novel Drug Design and Discovery Laboratory, Department of Pharmaceutical Chemistry, S.E.T.'s College of Pharmacy, Sangolli Rayanna Nagar, Dharwad 580002, India.
authors.forename: Sheshagiri K
authors.initials: SK
authors.lastname: Dixit
mesh_terms: D000890:Anti-Infective Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000633:toxicity; D001665:Binding Sites; D002176:Candida albicans / Q000187:drug effects; D049109:Cell Proliferation / Q000187:drug effects; D047188:Chalcones / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology; D052978:Disk Diffusion Antimicrobial Tests; D015195:Drug Design; D004746:Enoyl-CoA Hydratase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D004926:Escherichia coli / Q000187:drug effects; D006801:Humans; D061986:MCF-7 Cells; D062105:Molecular Docking Simulation; D009169:Mycobacterium tuberculosis / Q000187:drug effects / Q000201:enzymology; D017434:Protein Structure, Tertiary; D013211:Staphylococcus aureus / Q000187:drug effects
chemical_list: D000890:Anti-Infective Agents; D000970:Antineoplastic Agents; D047188:Chalcones; D004791:Enzyme Inhibitors; D004746:Enoyl-CoA Hydratase
keywords: Anti-cancer; Anti-tubercular; Chalcones; Molecular docking; Quinoxaline