In Silico Screening Of Zinc Database For Discovery Of Novel Urease Inhibitors As A Remedy To Gastro-Duodenal Ulcer Caused By Helicobacter Pylori

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dc.contributor.authorChopdar, K. S.en_US
dc.contributor.authorMohapatra, P. K.en_US
dc.contributor.authorNayak, B.en_US
dc.contributor.authorRaval, M. K.en_US
dc.date.accessioned2020-10-16T07:51:24Z
dc.date.available2020-10-16T07:51:24Z
dc.date.issued2020-01
dc.description.abstractDesign and synthesis of novel urease inhibitors taking center stage now days with specific attention as a remedy to Helicobacter pylori infection. A number of inhibitors fail in vivo and in clinical trial owing to the toxicity and hydrolytic profile. In the present study, we are making an attempt to screen a large small molecule database, ZINC, for a potential urease inhibitor. The structure based drug discovery approach has been adopted with acceptable ADMET parameters so that the lead molecules may have fair chances of passing in vitro and in vivo trails. The lead molecule in our study, with ID ZINC90446454 is a urea derivative and predicted to be nontoxic. It comes out to be a promising drug candidate with pKd value 7.83, LE 0.429 and LD50 value 10100 mg/kg body weight. Its sulfanyl derivative, with predicted high LD50 (10100 mg/kg body weight), exhibits the feasibility of a disulfide covalent bond with Cys321 in the active site. The derivative may serve as a novel covalent inhibitor with high specificity, high potency and low toxicity. The derivative, in future, may be a successful drug candidate for H. pylori induced gastro-duodenal ulcer.en_US
dc.identifier.affiliationsDepartment of Zoology, Rajendra College, Balangir-767002, Odisha, Indiaen_US
dc.identifier.affiliationsDepartment of Chemistry, CV Raman College of Engineering, Bhubaneswar-752054, Odisha, Indiaen_US
dc.identifier.affiliationsSchool of Life Sciences, Sambalpur University, Sambalpur-768019, Odisha, Indiaen_US
dc.identifier.affiliationsDepartment of Chemistry, Gangadhar Meher University, Sambalpur-768004, Odisha, Indiaen_US
dc.identifier.citationChopdar K. S., Mohapatra P. K., Nayak B., Raval M. K.. In Silico Screening Of Zinc Database For Discovery Of Novel Urease Inhibitors As A Remedy To Gastro-Duodenal Ulcer Caused By Helicobacter Pylori. International Journal of Pharmaceutical Sciences and Drug Research. 2020 Jan; 12(1): 46-52en_US
dc.identifier.issn0975-248X
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/206341
dc.languageenen_US
dc.publisherMRI Publication Pvt. Ltd.en_US
dc.relation.issuenumber1en_US
dc.relation.volume12en_US
dc.source.urihttps://doi.org/10.25004/IJPSDR.2020.120108en_US
dc.subjectUrease inhibitorsen_US
dc.subjectcovalent inhibitoren_US
dc.subjectGastro-duodenal ulceren_US
dc.subjectHelicobacter pylorien_US
dc.subjectStructure based drug designen_US
dc.titleIn Silico Screening Of Zinc Database For Discovery Of Novel Urease Inhibitors As A Remedy To Gastro-Duodenal Ulcer Caused By Helicobacter Pylorien_US
dc.typeJournal Articleen_US
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