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Investigation on the effect of alkyl chain linked mono-thioureas as Jack bean urease inhibitors, SAR, pharmacokinetics ADMET parameters and molecular docking studies

FA. Larik, M. Faisal, A. Saeed, PA. Channar, J. Korabecny, F. Jabeen, IA. Mahar, MA. Kazi, Q. Abbas, G. Murtaza, GS. Khan, M. Hassan, SY. Seo,

. 2019 ; 86 (-) : 473-481. [pub] 20190208

Jazyk angličtina Země Spojené státy americké

Typ dokumentu časopisecké články, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/bmc20023957

The increasing resistance of pathogens to common antibiotics, as well as the need to control urease activity to improve the yield of soil nitrogen fertilization in agricultural applications, has stimulated the development of novel classes of molecules that target urease as an enzyme. In this context, the newly developed compounds on the basis of 1-heptanoyl-3-arylthiourea family were evaluated for Jack bean urease enzyme inhibition activity to validate their role as potent inhibitors of this enzyme. 1-Heptanoyl-3-arylthioureas were obtained in excellent yield and characterized through spectral and elemental analysis. All the compounds displayed remarkable potency against urease inhibition as compared to thiourea standard. It was found that novel compounds fulfill the criteria of drug-likeness by obeying Lipinski's rule of five. Particularly compound 4a and 4c can serve as lead molecules in 4D (drug designing discovery and development). Kinetic mechanism and molecular docking studies also carried out to delineate the mode of inhibition and binding affinity of the molecules.

Citace poskytuje Crossref.org

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$a Larik, Fayaz Ali $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan. Electronic address: fayazali@chem.qau.edu.pk.
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$a The increasing resistance of pathogens to common antibiotics, as well as the need to control urease activity to improve the yield of soil nitrogen fertilization in agricultural applications, has stimulated the development of novel classes of molecules that target urease as an enzyme. In this context, the newly developed compounds on the basis of 1-heptanoyl-3-arylthiourea family were evaluated for Jack bean urease enzyme inhibition activity to validate their role as potent inhibitors of this enzyme. 1-Heptanoyl-3-arylthioureas were obtained in excellent yield and characterized through spectral and elemental analysis. All the compounds displayed remarkable potency against urease inhibition as compared to thiourea standard. It was found that novel compounds fulfill the criteria of drug-likeness by obeying Lipinski's rule of five. Particularly compound 4a and 4c can serve as lead molecules in 4D (drug designing discovery and development). Kinetic mechanism and molecular docking studies also carried out to delineate the mode of inhibition and binding affinity of the molecules.
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$a Faisal, Muhammad $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan. Electronic address: mfaisal4646@gmail.com.
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$a Saeed, Aamer $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan. Electronic address: aamersaeed@yahoo.com.
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$a Channar, Pervaiz Ali $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan.
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$a Korabecny, Jan $u Biomedical Research Centre, University Hospital Hradec Kralove, Sokolska 581, 500 05 Hradec Kralove, Czech Republic.
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$a Jabeen, Farukh $u Cardiovascular and Metabolic Research Unit, Laurentian University, 935 Ramsey Lake Road, Sudbury, ON P3E 2C6, Canada.
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$a Mahar, Ihsan Ali $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan.
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$a Kazi, Mehar Ali $u Institute of biochemistry, University of Sindh, Jamshoro 76080, Pakistan.
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$a Abbas, Qamar $u Department of Physiology, University of Sindh, Jamshoro 76080, Pakistan.
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$a Murtaza, Ghulam $u Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan.
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$a Khan, Gul Shahzada $u Department of Chemistry, Abdul Wali Khan University, Mardan, Khybder Pakhtunkhwa, Pakistan.
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$a Hassan, Mubashir $u Department of Biological Sciences, College of Natural Sciences, Kongju National University, 56 Gongjudehak-Ro, Gongju, Chungnam 314-701, Republic of Korea.
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$a Seo, Sung-Yum $u Department of Biological Sciences, College of Natural Sciences, Kongju National University, 56 Gongjudehak-Ro, Gongju, Chungnam 314-701, Republic of Korea.
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