Journal of Pharmacy and PharmaceuticsJournal of Pharmacy and PharmaceuticsJournal of Pharmacy and PharmaceuticsJournal of Pharmacy and Pharmaceutics2576-3091Ommega Online PublishersNew Jersey, USA1935 10.15436/2377-1313.18.1935Research ArticleElectronic Descriptor Based Qsar and Docking Studies of Some 2-[5-(Aryloxymethyl)-1, 3, 4-Oxadiazol-2-Ylsulfanyl] Acetic Acids as Anti-P.AeruginosaElectronic Descriptor Based Qsar and Docking Studies of Some 2-[5-(Aryloxymethyl)-1, 3, 4-Oxadiazol-2-Ylsulfanyl] Acetic Acids as Anti-P.AeruginosaAbelOyebamiji1Department of Pure and Applied Chemistry Ladoke Akintola University of Technology P M B 4000 Ogbomoso Oyo State Nigeria2Central Science Laboratory Bowen University Iwo Osun State Nigeria3Department of Chemistry University of Ibadan Ibadan NigeriaEditor* E-mail: abeloyebamiji@gmail.com
The authors have declared that no competing interests exist.
20182508201852JPP-18-RA-193514072018200820182018Creative Commons Attribution LicenseThis is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. nbsp Molecular parameters of 2- 5- aryloxymethyl -1 3 4-oxadiazol-2-ylsulfanyl acetic acids and it derivatives were calculated using density Functional theory DFT Quantitative Structure Activity Relationship QSAR was developed for the antimicrobial activity of the compounds while the interaction between the compounds and the receptor 4r0s was studied using docking method We report the molecular electronic descriptors for anti-P aeruginosa activities of the seven compounds Using the developed QSAR models the predicted bioactivity IC50 of the compounds fitted well with the experimentally observed IC50 In addition ligand-receptor interactions are reported and 2- 5- 4-nitrophenoxy methyl -1 3 4-oxadiazol-2-ylsulfanyl acetic acid A7 showed the greatest affinity to bind on the active site of P aeruginosa cell line10