Journal ArticleDOI
Synthesis and structure investigation of novel pyrimidine-2,4,6-trione derivatives of highly potential biological activity as anti-diabetic agent
Assem Barakat,Assem Barakat,Saied M. Soliman,Abdullah Mohammed Al-Majid,Gehad Lotfy,Hazem A. Ghabbour,Hoong-Kun Fun,Hoong-Kun Fun,Sammer Yousuf,M. Iqbal Choudhary,M. Iqbal Choudhary,Abdul Wadood +11 more
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In this paper, the structure of compound 3 was deduced by using spectroscopic methods, X-ray crystallography, and DFT calculations, and calculated geometric parameters were found to be in good agreement with the experimental data obtained from the Xray structure, and NBO calculations were performed to predict the natural atomic charges at different atomic sites and to study the different intramolecular charge transfer (ICT) interactions.About:
This article is published in Journal of Molecular Structure.The article was published on 2015-10-15. It has received 45 citations till now. The article focuses on the topics: Intramolecular force & Natural bond orbital.read more
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Synthetic heterocyclic candidates as promising α-glucosidase inhibitors: An overview.
Manoj Dhameja,Preeti Gupta +1 more
TL;DR: This review deals with recently discovered heterocyclic molecules that have been evaluated to exhibit inhibition of α-glucosidase enzyme in the treatment of type 2 diabetes mellitus.
Journal ArticleDOI
Synthesis, In vitro and Docking Studies of New Flavone Ethers as α-Glucosidase Inhibitors.
Syahrul Imran,Muhammad Taha,Nor Hadiani Ismail,Syed Muhammad Kashif,Fazal Rahim,Waqas Jamil,Habibah A. Wahab,Khalid Mohammed Khan +7 more
TL;DR: Docking studies for compound 7 suggest that both trifluoromethyl substituents are well positioned in a binding pocket surrounded by Phe300, Phe177, P he157, Ala278, Asp68, Tyr71 and Asp214, which is extremely significant as they are found to be important for substrates recognition by α‐glucosidase.
Journal ArticleDOI
Synthesis of pyrimidine-2,4,6-trione derivatives: Anti-oxidant, anti-cancer, α-glucosidase, β-glucuronidase inhibition and their molecular docking studies.
Assem Barakat,Assem Barakat,Mohammad Shahidul Islam,Abdullah Mohammed Al-Majid,Hazem A. Ghabbour,Sammer Yousuf,Mahwish Ashraf,Nimra Naveed Shaikh,M. Iqbal Choudhary,Ruqaiya Khalil,Zaheer Ul-Haq +10 more
TL;DR: A facile protocol, efficient, and environmentally benign for the synthesis a series of barbiturate acid substituted at C5 position 3a-o and in sillico investigation was carried out to investigate bonding mode of barbenurate acid derivatives.
Journal ArticleDOI
Synthesis of thiobarbituric acid derivatives: In vitro α-glucosidase inhibition and molecular docking studies.
Assem Barakat,Assem Barakat,Mohamed S. Ali,Abdullah Mohammed Al-Majid,Sammer Yousuf,M. Iqbal Choudhary,Ruqaiya Khalil,Zaheer Ul-Haq +7 more
TL;DR: The first report of the in vitro α-glucosidase enzyme inhibition by the diethylamonium salts of aryl substituted thiobarbituric acid is described, involving Aldol-Michael addition reaction in one pot fashion.
MOESM1 of Synthesis and dynamics studies of barbituric acid derivatives as urease inhibitors
Assem Barakat,Abdullah Mohammad Al-Majid,Gehad Lotfy,Fiza Arshad,Sammer Yousuf,M. I. Choudhary,Sajda Ashraf,Zaheer Ul-Haq +7 more
TL;DR: This research study is useful for the discovery of economically, efficient viable new drug against infectious diseases.
References
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Journal ArticleDOI
A short history of SHELX
TL;DR: This paper could serve as a general literature citation when one or more of the open-source SH ELX programs (and the Bruker AXS version SHELXTL) are employed in the course of a crystal-structure determination.
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Book
Infrared and Raman Characteristic Group Frequencies: Tables and Charts
TL;DR: This new edition of this highly successful manual is not only a revised text but has been extended to meet the interpretive needs of Raman users as well as those working in the IR region, creating a uniquely practical, comprehensive and detailed source for spectral interpretation.
Journal ArticleDOI
Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.