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Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses.
Bioorg Chem. 2019 03; 83:63-75.BC

Abstract

Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, 1H NMR, 13C NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (-8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing.

Authors+Show Affiliations

College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea; Department of Chemistry, Government College University, Lahore 54000, Pakistan. Electronic address: abbasi@gcu.edu.pk.College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea.Department of Chemistry, Government College University, Lahore 54000, Pakistan.Department of Chemistry, Government College University, Lahore 54000, Pakistan.Faculty of Pharmacy and Atta-ur-Rahman Institute for Natural Products Discovery (AuRIns), Level 9, FF3, Universiti Teknologi MARA, Puncak Alam Campus, 42300 Bandar Puncak Alam, Selangor Darul Ehsan, Malaysia.College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea.College of Natural Science, Department of Biological Sciences, Kongju National University, Gongju 32588, South Korea. Electronic address: dnalove@kongju.ac.kr.

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

30342387

Citation

Athar Abbasi, Muhammad, et al. "Synthesis of Novel N-(1,3-thiazol-2-yl)benzamide Clubbed Oxadiazole Scaffolds: Urease Inhibition, Lipinski Rule and Molecular Docking Analyses." Bioorganic Chemistry, vol. 83, 2019, pp. 63-75.
Athar Abbasi M, Raza H, Aziz-Ur-Rehman , et al. Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses. Bioorg Chem. 2019;83:63-75.
Athar Abbasi, M., Raza, H., Aziz-Ur-Rehman, ., Zahra Siddiqui, S., Adnan Ali Shah, S., Hassan, M., & Seo, S. Y. (2019). Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses. Bioorganic Chemistry, 83, 63-75. https://doi.org/10.1016/j.bioorg.2018.10.018
Athar Abbasi M, et al. Synthesis of Novel N-(1,3-thiazol-2-yl)benzamide Clubbed Oxadiazole Scaffolds: Urease Inhibition, Lipinski Rule and Molecular Docking Analyses. Bioorg Chem. 2019;83:63-75. PubMed PMID: 30342387.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Synthesis of novel N-(1,3-thiazol-2-yl)benzamide clubbed oxadiazole scaffolds: Urease inhibition, Lipinski rule and molecular docking analyses. AU - Athar Abbasi,Muhammad, AU - Raza,Hussain, AU - Aziz-Ur-Rehman,, AU - Zahra Siddiqui,Sabahat, AU - Adnan Ali Shah,Syed, AU - Hassan,Mubashir, AU - Seo,Sung-Yum, Y1 - 2018/10/12/ PY - 2018/06/13/received PY - 2018/10/08/revised PY - 2018/10/09/accepted PY - 2018/10/21/pubmed PY - 2019/12/4/medline PY - 2018/10/21/entrez KW - Benzamides KW - Bi-heterocycles KW - Molecular docking KW - Oxadiazole KW - Thiazole KW - Urease SP - 63 EP - 75 JF - Bioorganic chemistry JO - Bioorg Chem VL - 83 N2 - Present work aimed to synthesize some unique bi-heterocyclic benzamides as lead compounds for the in vitro inhibition of urease enzyme, followed by in silico studies. These targeted benzamides were synthesized in good yields through a multi-step protocol and their structures were confirmed by IR, 1H NMR, 13C NMR, EI-MS and elemental analysis. The in vitro screening results showed that most of the ligands exhibited good inhibitory potentials against the urease. Chemo-informatics analysis envisaged that all these compounds obeyed the Lipinski's rule. Molecular docking results showed that 7h exhibited good binding energy value (-8.40 kcal/mol) and was bound within the active region of urease enzyme. From the present investigation, it was inferred that some of these potent urease inhibitors might serve as novel templates in drug designing. SN - 1090-2120 UR - https://www.unboundmedicine.com/medline/citation/30342387/Synthesis_of_novel_N__13_thiazol_2_yl_benzamide_clubbed_oxadiazole_scaffolds:_Urease_inhibition_Lipinski_rule_and_molecular_docking_analyses_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0045-2068(18)30580-7 DB - PRIME DP - Unbound Medicine ER -