title: Synthesis and molecular docking studies of oxochromenyl xanthenone and indolyl xanthenone derivatives as anti-HIV-1 RT inhibitors.
abstract: A series of novel oxochromenyl xanthenone and indolyl xanthenone derivatives were obtained by one-pot reaction of substituted salicylaldehyde, 4-hydroxy coumarin/indole and dimedone at ambient temperature condition using eco-friendly reusable ionic liquid [Hmim]HSO4 in ethanol solvent. Excellent yields, mild reaction condition, and simple experimental work-up procedure are some of the advantages of this method. The obtained derivatives were studied for their molecular docking as an anti-HIV-1 RT. All synthesized compounds from indolyl xanthenone and chromenyl xanthenone series were be docked into the non-nucleoside inhibitor binding pocket (NNIBP) of HIV-1 RT. Compounds 4r, 4j and 4k was found to be good around -12.487, -12.457, -12.256, respectively, with respective to native ligand TMC278, was found to be -13.413 which confirms that these compounds might have potent RT inhibition activity.
authors.affiliation: Department of Chemistry, Dnyanopasak College, Parbhani 431 401, MS, India.
authors.forename: Hanmant M
authors.initials: HM
authors.lastname: Kasralikar
authors.affiliation: Department of Chemistry, Dnyanopasak College, Parbhani 431 401, MS, India.
authors.forename: Suresh C
authors.initials: SC
authors.lastname: Jadhavar
authors.affiliation: Department of Chemistry, Dnyanopasak College, Parbhani 431 401, MS, India.
authors.forename: Sudhakar R
authors.initials: SR
authors.lastname: Bhusare
mesh_terms: D019380:Anti-HIV Agents / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology*; D004305:Dose-Response Relationship, Drug; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D013329:Structure-Activity Relationship; D014966:Xanthenes / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D019380:Anti-HIV Agents; D014966:Xanthenes; D054303:HIV Reverse Transcriptase
keywords: Anti-HIV activity; Indolyl xanthenone; Ionic liquid; Molecular docking; Oxochromenyl xanthenone