Papers by Fatmah al-Omary
Bioorganic & Medicinal …, 2010
Dihydrofolate reductase (DHFR) catalyzes the reduction of folate or 7,8-dihydrofolate to tetrahyd... more Dihydrofolate reductase (DHFR) catalyzes the reduction of folate or 7,8-dihydrofolate to tetrahydrofolate and intimately couples with thymidylate synthase (TS). TS is a crucial enzyme that catalyzes the reductive methylation of deoxyuridine monophosphate (dUMP) to deoxythymidine ...
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Acta Crystallographica Section E Structure Reports Online, 2014
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Acta Crystallographica Section E Structure Reports Online, 2014
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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 24, 2014
Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfany... more Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p)(5D,7F) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The nonlinear optical behavior of the title compound is also theoretically predicted. From the MEP, it is evident that the negative charge covers the CN group and the positive region is over the phenyl and the pyrimidine rings. From the potential energy scan it is clear that the lone pairs of the sulfur atom prefer to point away from the pyrimidine ring and the CN group resulting with two possible minimum conformations at the N4C8S1C25 angle equal nearly 0° or 150°. Molecular docking results suggest that the compound...
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Profiles of Drug Substances, Excipients and Related Methodology, 2013
This chapter includes the aspects of melatonin. The drug is synthesized in the pineal gland start... more This chapter includes the aspects of melatonin. The drug is synthesized in the pineal gland starting from tryptophane or synthetically by using indole as starting material. Melatonin has been used as an adjunct to interleukin-2 therapy for malignant neoplasms, as contraceptive, in the management of various forms of insomnia, to alleviate jet lag following long flights, and finally as free radical scavenger and hence as an antioxidant and an anti-inflammatory. The chapter discusses the drug metabolism and pharmacokinetics and presents various method of analysis of this drug such as biological analysis, spectroscopic analysis, and chromatographic techniques of separation. It also discusses its physical properties such as solubility characteristics, X-ray powder diffraction pattern, and thermal methods of analysis. The chapter is concluded with a discussion on its biological properties such as activity, toxicity, and safety.
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Zeitschrift für Kristallographie - New Crystal Structures, 2016
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Journal of Molecular Structure, 2016
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Future Journal of Pharmaceutical Sciences, 2015
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Zeitschrift für Kristallographie - New Crystal Structures, 2015
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Zeitschrift für Kristallographie - New Crystal Structures, 2015
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Journal of Molecular Structure, 2015
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
Experimentally observed spectral data (FT-TR and FT-Raman) of 3-methylbezothiazole-2-thione (3MBT... more Experimentally observed spectral data (FT-TR and FT-Raman) of 3-methylbezothiazole-2-thione (3MBT2T) were compared with the spectral data obtained by DFT/B3LYP method using 6-311++G(d,p) basis set. UV-Vis spectrum of the title compound was recorded and the electronic properties, such as frontier molecular orbitals and band gap energies were calculated by TD-DFT approach. The molecular properties like dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface (MEPs), and contour map were calculated to get a better comprehension of the properties of the title molecule. Natural bond orbital (NBO) analysis was applied to investigate the stability of the molecule arising from charge delocalization. Global and local reactivity descriptors were also computed to predict reactivity and reactive sites on the molecule.
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Acta Crystallographica Section E Structure Reports Online, 2014
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Acta Crystallographica Section E Crystallographic Communications, 2015
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Journal of Molecular Structure, 2014
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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
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Bioorganic & Medicinal Chemistry Letters, 2014
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Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 24, 2014
Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfany... more Vibrational spectral analysis of 2-[(4-chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-(phenylsulfanyl)-pyrimidine-5-carbonitrile was carried out using FT-IR and FT-Raman spectroscopic techniques. The equilibrium geometry and vibrational wave numbers have been computed using density functional B3LYP method with 6-311++G(d,p)(5D,7F) as basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using NBO analysis. The nonlinear optical behavior of the title compound is also theoretically predicted. From the MEP, it is evident that the negative charge covers the CN group and the positive region is over the phenyl and the pyrimidine rings. From the potential energy scan it is clear that the lone pairs of the sulfur atom prefer to point away from the pyrimidine ring and the CN group resulting with two possible minimum conformations at the N4C8S1C25 angle equal nearly 0° or 150°. Molecular docking results suggest that the compound...
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European Journal of Medicinal Chemistry, 2013
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European Journal of Medicinal Chemistry, 2012
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Papers by Fatmah al-Omary