title: Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno[2,3-b]thiophenes and related congeners.
abstract: Several series of novel substituted thienothiophene derivatives were synthesized by reacting the synthone 1 with different reagents. The newly synthesized compounds were characterized by means of different spectroscopic methods such as IR, NMR, mass spectrometry and by elemental analyses. The new compounds displayed significant activity against both Gram-positive and Gram negative bacteria, in addition to fungi. Molecular docking and POM analyses show the crucial role and impact of substituents on bioactivity and indicate the unfavorable structural parameters in actual drug design: more substitution doesn't guaranty more efficiency in bioactivity.
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. Yahia@ksu.edu.sa.
authors.forename: Yahia N
authors.initials: YN
authors.lastname: Mabkhot
authors.affiliation: King Abdulaziz City for Science and Technology, P.O. Box 6086, Riyadh 11442, Saudi Arabia. fzsw2010@hotmail.com.
authors.forename: Fahad D
authors.initials: FD
authors.lastname: Aldawsari
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. showiman@ksu.edu.sa.
authors.forename: Salim S
authors.initials: SS
authors.lastname: Al-Showiman
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. ambarakat@ksu.edu.sa.
authors.forename: Assem
authors.initials: A
authors.lastname: Barakat
authors.affiliation: Lab of Chemical Material, Faculty of Sciences University Mohammed Premier, Oujda 60000, Morocco. taibi.ben.hadda@gmail.com.
authors.forename: Taibi Ben
authors.initials: TB
authors.lastname: Hadda
authors.affiliation: Department of Chemistry, The University of Jordan, Amman 11942, Jordan. mmubarak700@gmail.com.
authors.forename: Mohammad S
authors.initials: MS
authors.lastname: Mubarak
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75210, Pakistan. mjazse@gmail.com.
authors.forename: Sehrish
authors.initials: S
authors.lastname: Naz
authors.affiliation: Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75210, Pakistan.
authors.forename: Zaheer
authors.initials: Z
authors.lastname: Ul-Haq
authors.affiliation: Institute of Chemical Sciences, University of Peshawar, Peshawar 25120, Pakistan. mashaljcs@yahoo.com.
authors.forename: Abdur
authors.initials: A
authors.lastname: Rauf
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D001232:Aspergillus fumigatus / Q000187:drug effects; D001412:Bacillus subtilis / Q000187:drug effects; D001426:Bacterial Proteins / Q000737:chemistry; D002176:Candida albicans / Q000187:drug effects; D052978:Disk Diffusion Antimicrobial Tests; D004926:Escherichia coli / Q000187:drug effects; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D011487:Protein Conformation; D011550:Pseudomonas aeruginosa / Q000187:drug effects; D013296:Streptococcus pneumoniae / Q000187:drug effects; D013876:Thiophenes / Q000138:chemical synthesis* / Q000494:pharmacology
chemical_list: D000900:Anti-Bacterial Agents; D000935:Antifungal Agents; D001426:Bacterial Proteins; D013876:Thiophenes