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Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies.
Bioorg Chem. 2018 12; 81:658-671.BC

Abstract

Current study deals with the evaluation of indane-1,3-dione based compounds as new class of urease inhibitors. For that purpose, benzylidine indane-1,3-diones (1-30) were synthesized and fully characterized by different spectroscopic techniques including EI-MS, HREI-MS, 1H, and 13C NMR. All synthetic molecules 1-30 were evaluated for urease inhibitory activity and showed good to moderate inhibitory potential within the range of (IC50 = 11.60 ± 0.3-257.05 ± 0.7 µM) as compared to the standard acetohydroxamic acid (IC50 = 27.0 ± 0.5 µM). Compound 1 (IC50 = 11.60 ± 0.3 µM) was found to be most potent inhibitor amongst all derivatives. The key binding interactions of most active compounds within the enzyme pocket were evaluated through in silico studies.

Authors+Show Affiliations

H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan; Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam, Saudi Arabia. Electronic address: khalid.khan@iccs.edu.Department of Biochemistry, Computational Medicinal Chemistry Laboratory, UCSS, Abdul Wali Khan University, Mardan, Pakistan.Department of Biochemistry, Computational Medicinal Chemistry Laboratory, UCSS, Abdul Wali Khan University, Mardan, Pakistan.H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.PCSIR Laboratories Complex, Karachi, Shahrah-e-Dr. Salimuzzaman Siddiqui, Karachi 75280, Pakistan.

Pub Type(s)

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

Language

eng

PubMed ID

30253339

Citation

Bano, Bilquees, et al. "Benzylidine Indane-1,3-diones: as Novel Urease Inhibitors; Synthesis, in Vitro, and in Silico Studies." Bioorganic Chemistry, vol. 81, 2018, pp. 658-671.
Bano B, Kanwal , Khan KM, et al. Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies. Bioorg Chem. 2018;81:658-671.
Bano, B., Kanwal, ., Khan, K. M., Begum, F., Lodhi, M. A., Salar, U., Khalil, R., Ul-Haq, Z., & Perveen, S. (2018). Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies. Bioorganic Chemistry, 81, 658-671. https://doi.org/10.1016/j.bioorg.2018.09.030
Bano B, et al. Benzylidine Indane-1,3-diones: as Novel Urease Inhibitors; Synthesis, in Vitro, and in Silico Studies. Bioorg Chem. 2018;81:658-671. PubMed PMID: 30253339.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Benzylidine indane-1,3-diones: As novel urease inhibitors; synthesis, in vitro, and in silico studies. AU - Bano,Bilquees, AU - Kanwal,, AU - Khan,Khalid Mohammed, AU - Begum,Farida, AU - Lodhi,Muhammad Arif, AU - Salar,Uzma, AU - Khalil,Ruqaiya, AU - Ul-Haq,Zaheer, AU - Perveen,Shahnaz, Y1 - 2018/09/19/ PY - 2018/05/20/received PY - 2018/09/18/accepted PY - 2018/9/27/pubmed PY - 2019/4/16/medline PY - 2018/9/26/entrez KW - Indane-1,3-dione KW - Molecular docking study KW - Structure-activity relationship KW - Synthesis KW - Urease inhibitory activity SP - 658 EP - 671 JF - Bioorganic chemistry JO - Bioorg Chem VL - 81 N2 - Current study deals with the evaluation of indane-1,3-dione based compounds as new class of urease inhibitors. For that purpose, benzylidine indane-1,3-diones (1-30) were synthesized and fully characterized by different spectroscopic techniques including EI-MS, HREI-MS, 1H, and 13C NMR. All synthetic molecules 1-30 were evaluated for urease inhibitory activity and showed good to moderate inhibitory potential within the range of (IC50 = 11.60 ± 0.3-257.05 ± 0.7 µM) as compared to the standard acetohydroxamic acid (IC50 = 27.0 ± 0.5 µM). Compound 1 (IC50 = 11.60 ± 0.3 µM) was found to be most potent inhibitor amongst all derivatives. The key binding interactions of most active compounds within the enzyme pocket were evaluated through in silico studies. SN - 1090-2120 UR - https://www.unboundmedicine.com/medline/citation/30253339/Benzylidine_indane_13_diones:_As_novel_urease_inhibitors L2 - https://linkinghub.elsevier.com/retrieve/pii/S0045-2068(18)30501-7 DB - PRIME DP - Unbound Medicine ER -