عرض بسيط للتسجيلة

المؤلفOnawole A.T.
المؤلفHussein I.A.
المؤلفSaad M.A.
المؤلفAhmed M.E.M.
المؤلفNimir H.
تاريخ الإتاحة2022-04-25T10:59:42Z
تاريخ النشر2021
اسم المنشورACS Omega
المصدرScopus
المعرّفhttp://dx.doi.org/10.1021/acsomega.0c06078
معرّف المصادر الموحدhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85105736552&doi=10.1021%2facsomega.0c06078&partnerID=40&md5=a9d6a543d8e9ea3c512529d38d405b1d
معرّف المصادر الموحدhttp://hdl.handle.net/10576/30379
الملخصSulfate-reducing bacteria (SRB), such as Desulfobacter postgatei are found in oil wells. However, they lead to the release of hydrogen sulfide. This in turn leads to the iron sulfide scale formation (pyrite). ATP sulfurylase is an enzyme present in SRB, which catalyzes the formation of adenylyl sulfate (APS) and inorganic pyrophosphatase (PPi) from ATP and sulfate. This reaction is the first among many in hydrogen sulfide production by D. postgatei. Consensus scoring using molecular docking and machine learning was used to identify three potential inhibitors of ATP sulfurylase from a database of about 40 million compounds. These selected hits ((S,E)-1-(4-methoxyphenyl)-3-(9-((m-tolylimino)methyl)-9,10-dihydroanthracen-9-yl)pyrrolidine-2,5-dione; methyl 2-[[(1S)-5-cyano-2-imino-1-(4-phenylthiazol-2-yl)-3-azaspiro[5.5]undec-4-en-4-yl]sulfanyl]acetate; and (4S)-4-(3-chloro-4-hydroxy-phenyl)-1-(6-hydroxypyridazin-3-yl)-3-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-ol), known as A, B, and C, respectively) all had good binding affinities with ATP sulfurylase and were further analyzed for their toxicological properties. Compound A had the highest docking score. However, based on the physicochemical and toxicological properties, only compound C was predicted to be both safe and effective as a potential inhibitor of ATP sulfurylase, hence the preferred choice. The molecular interactions of compound C revealed favorable interactions with the following residues: LEU213, ASP308, ARG307, TRP347, LEU224, GLN212, MET211, and HIS309.
راعي المشروعThis work was supported by funding from NPRP Grant # 9-084-2-041 from the Qatar National Research Fund (a member of Qatar Foundation). The findings achieved herein are solely the responsibility of the authors. Qatar University and the Gas Processing Center are acknowledged for their support. Open Access funding provided by the Qatar National Library.
اللغةen
الناشرAmerican Chemical Society
الموضوعComputational Screening
Desulfobacter
Pyrite Scale
Oil
Gas
العنوانComputational Screening of Potential Inhibitors of Desulfobacter postgatei for Pyrite Scale Prevention in Oil and Gas Wells
النوعArticle
الصفحات10607-10617
رقم العدد16
رقم المجلد6
dc.accessType Abstract Only


الملفات في هذه التسجيلة

الملفاتالحجمالصيغةالعرض

لا توجد ملفات لها صلة بهذه التسجيلة.

هذه التسجيلة تظهر في المجموعات التالية

عرض بسيط للتسجيلة