Molecular docking, synthesis, kinetics study, structure-activity relationship and ADMET analysis of morin analogous as Helicobacter pylori urease inhibitors

BMC Chemistry
Ritu Kataria, Anurag Khatkar

Abstract

Urease are responsible for several pathogenic states in human as well as in animals and its inhibition is utmost urgent. Clinically used drugs are associated with many side effects; recently several researches have shown that flavonoids have good urease inhibition properties. Morin, a natural flavonoid has been investigated for urease inhibition studies which includes designing of library of morin analogues and their in-silico evaluation with the help of Schrodinger's maestro package of molecular docking software against crystallographic complex of plant enzyme Jack bean urease (PDB ID: 3LA4) followed by synthesis and in vitro evaluation. Best thirteen derivatives of morin were selected on the basis of their interaction energy and dock score for synthesis and further investigated for in-vitro antioxidant, urease inhibitory and Anti-H. Pylori activity. In-vitro results revealed that a large number of synthesized compounds were found to possess excellent antioxidant and urease Inhibition properties. Among the synthesized compounds, N-(2-chlorophenyl)-N-((4E)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-ylidene)thiourea (M2b) and N-(4-bromophenyl)-N-((4E)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-ylidene)thiou...Continue Reading

References

Sep 1, 1993·Molecular Microbiology·C M Collins, S E D'Orazio
May 25, 2001·Nature Structural Biology·N C HaB H Oh
Dec 12, 2001·Alimentary Pharmacology & Therapeutics·J GálvezA Zarzuelo
Mar 19, 2004·Journal of Medicinal Chemistry·Richard A FriesnerPeter S Shenkin
Mar 19, 2004·Journal of Medicinal Chemistry·Thomas A HalgrenJay L Banks
Apr 11, 2006·Bioorganic & Medicinal Chemistry·Ehsan Ullah MughalM Iqbal Choudhary
Apr 3, 2007·Bioorganic & Medicinal Chemistry·Zhu-Ping XiaoHai-Liang Zhu
Aug 2, 2007·Nature Reviews. Drug Discovery·Romeo CecchelliLaurence Fenart
Oct 13, 2007·Digestive Diseases and Sciences·Hyun Joo JangHak Yang Kim
Jul 16, 2008·European Journal of Medicinal Chemistry·Huan-Qiu LiHai-Liang Zhu
Sep 23, 2008·Archives of Pharmacal Research·Hee Seung LeeSoon-Sun Hong
Dec 18, 2008·Chemistry & Biodiversity·M Iqbal ChoudharyUNKNOWN Atta-ur-Rahman
Oct 11, 2011·European Journal of Medicinal Chemistry·Muhammad Adil S AslamJamshed Iqbal
Apr 19, 2013·Physical Chemistry Chemical Physics : PCCP·Frithjof GodschalkUlf Ryde
Dec 17, 2014·International Journal of Medicinal Chemistry·Mohammed M AnsariMohammed Musaddiq
Apr 4, 2015·Expert Opinion on Drug Discovery·Samuel Genheden, Ulf Ryde
Oct 21, 2016·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Hua-Wen LiQin Wang

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Citations

Oct 9, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Pedro FongLi-Rong Meng
Aug 7, 2021·Frontiers in Cellular and Infection Microbiology·Andrés GonzálezÁngel Lanas
Nov 30, 2021·The Science of the Total Environment·Yue HeJiaqi Wang

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Software Mentioned

OPUS
Graph Pad Prism
Glide
ChemOffice
OPLS
Chemdraw Ultra
Gaussian
Qikprop
GraphPad Prism
maestro

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