title: Anti-HIV cytotoxicity enzyme inhibition and molecular docking studies of quinoline based chalcones as potential non-nucleoside reverse transcriptase inhibitors (NNRT).
abstract: A series of fourteen (A1 - A14) qunioline based chalcones were screened for reverse transcriptase inhibitors (RT) and found potentially active against RT. Bioassay, theoretical and dockings studies with RT (the enzyme required for reverse transcription of viral RNA) results showed that the type and positions of the substituents seemed to be critical for their inhibition against RT. The bromo and chloro substituted chalcone displayed high degree of inhibition against RT. The A4 andA6 showed high interaction with RT, contributing high free binding energy (ΔG -9.30 and -9.13kcal) and RT inhibition value (IC50 0.10μg/ml and 0.11μg/ml).
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, P.O 54590, Pakistan.
authors.forename: Asima
authors.initials: A
authors.lastname: Hameed
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, P.O 54590, Pakistan. Electronic address: imranchemist.ali@gmail.com.
authors.forename: Muhammad Imran
authors.initials: MI
authors.lastname: Abdullah
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, P.O 54590, Pakistan. Electronic address: dr.ejaz.ahmed@gmail.com.
authors.forename: Ejaz
authors.initials: E
authors.lastname: Ahmed
authors.affiliation: Institute of Chemistry, University of the Punjab, Lahore, P.O 54590, Pakistan.
authors.forename: Ahsan
authors.initials: A
authors.lastname: Sharif
authors.affiliation: Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia; Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia.
authors.forename: Ahmad
authors.initials: A
authors.lastname: Irfan
authors.affiliation: Sheikh Zayed Madical College & Hospital Rahim Yar Khan, Pakistan.
authors.forename: Sara
authors.initials: S
authors.lastname: Masood
mesh_terms: D000818:Animals; D019380:Anti-HIV Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002460:Cell Line; D047188:Chalcones / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002522:Chlorocebus aethiops; D006678:HIV / Q000187:drug effects* / Q000201:enzymology; D006801:Humans; D062105:Molecular Docking Simulation; D011804:Quinolines / Q000737:chemistry / Q000494:pharmacology*; D012194:RNA-Directed DNA Polymerase / Q000378:metabolism*; D018894:Reverse Transcriptase Inhibitors / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D014709:Vero Cells
chemical_list: D019380:Anti-HIV Agents; D047188:Chalcones; D011804:Quinolines; D018894:Reverse Transcriptase Inhibitors; C037219:quinoline; D012194:RNA-Directed DNA Polymerase
keywords: Acetophenone; Chalcone; Quinoline; RT reverse transcriptase; Theoretical