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Title of Journal: J Therm Anal Calorim

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Abbravation: Journal of Thermal Analysis and Calorimetry

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Springer Netherlands

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DOI

10.1016/0148-9062(91)91591-e

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ISSN

1588-2926

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Elaborated molecular docking and DFT/B3LYP studies

Authors: Fawaz A Saad
Publish Date: 2017/02/03
Volume: 129, Issue: 1, Pages: 425-440
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Abstract

A new series of drug complexes from sulfa was prepared using MnII CoII NiII CuII ZnII and PtII ions The isolated complexes are deliberately illustrated using spectral thermal and different theoretical tools The bidentate mode of coordination is proposed with all complexes The octahedral configuration is the main structural formula proposed except d8 systems Significant parameters derived from spectra were deducted to assert on the proposed configurations XRD and TEM tools display a great conformity inbetween for proposing the nanocrystallite sizes of all investigated compounds Implementing Gaussian 09 program for structural formulas used to obtain the optimized forms Applying DFT/B3LYP method the frontier energy gaps were calculated and other important theoretical parameters Utilizing molecular docking by AutoDock tools used to explain the experimental behavior of organic compounds toward the microorganisms from theoretical visualization The docked complexes for 4ynu 4d7h 1zap 1ecl 3e5a 1y0k and 1bqb protein receptors were investigated and the different energies were calculated PtII ZnII and CuII complexes display significant inhibition for all microorganisms used in biological investigation Moreover the IC50 calculated represent the distinguish priority of NiII and CoII complexes in overcoming liver cancer

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