Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Venkatesh, G.; Haseena, Sheik; Al‐Otaibi, Jamelah S.; Vennila, P.; Mary, Y. Sheena; Azad, S. AbulKalam

doi:10.1016/j.molliq.2023.122076

Cited by 28 publications

(2 citation statements)

References 68 publications

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“…The quantity and composition of atoms in a compound can be identified by examining its nuclear magnetic resonance (NMR) spectrum and calculating their proportions throughout the compound’s immediate environment. − The absorption peak in an NMR spectrum is determined by comparing the resonance frequency of a nucleus to a reference value. The NMR spectra of the ligand were acquired using CDCl 3 as the solvent, whereas those of the metal complexes were obtained using DMSO.…”

Section: Resultsmentioning

confidence: 99%

“…Geometry optimization is significant due to the crucial role it serves, which is to execute a series of iterations until a minimum value is achieved. 57 The geometrical parameters that have been optimized for H 2 L, CoL, CuL, and ZnL are determined through the utilization of B3LYP with a 6-31G (d,p) basis set. The resultant structures, accompanied by their atom numberings, are shown in Figure 6 .…”

Section: Resultsmentioning

confidence: 99%

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Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

Venkatesh,

Vennila,

Kaya

et al. 2024

ACS Omega

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New cobalt(II), copper(II), and zinc(II) Schiff metal complexes were synthesized by the condensation reaction of 4-nitrobenzene-1,2-diamine with 3−4-(diethylamino)-2-hydroxybenzaldehyde. Fourier transform infrared, nuclear magnetic resonance, ultraviolet−visible, electron paramagnetic resonance, and high-resolution electrospray ionization mass spectrometry and powder X-ray diffraction were used to characterize the synthesized H 2 L and its metal complexes. Conductance measurements, magnetic moment estimation, and metal estimation have all been determined and discussed. The electrochemical properties of the synthesized compounds have been determined and discussed using cyclic voltammetry. The molecular structures of H 2 L and its metal complexes have been optimized using the B3LYP functional and the 6-31G (d,p) basis set, and their parameters have been discussed. The quantum chemical properties of these synthesized compounds have been predicted through charge distribution and molecular orbital analysis. The biological properties of the synthesized compounds' antioxidant, antifungal, and antibacterial activity have been studied and discussed. Furthermore, H 2 L and its complexes have been docked with HER2associated target proteins in breast cancer.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

Venkatesh,

Vennila,

Kaya

et al. 2024

ACS Omega

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Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Chen

Chu

Cheng

et al. 2023

Asia-Pacific J Chem Eng

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To understand the research progress of molecular dynamics (MD) method in the field of clay minerals, the application of MD in the interface interaction of clay minerals is reviewed in this paper. MD simulations have become the indispensable means to study mineral interface effects. Clay minerals are common associated minerals with hydrophilic surface, the ease of argillization, negative electricity, and the ability of forming impurities and defects. They are widely concerned in the fields of mine wastewater treatment, fine clay mineral flotation, shale oil and gas exploitation, and so forth. In addition, clay minerals are considered as natural adsorbents due to their large specific surface area, but their complex interface interactions hinder their effective utilization. Therefore, it is particularly important to reveal the interaction mechanism of clay interface at the atomic/molecular level by means of software simulation technology. In this review, our focus is on the applications of MD method in the field of clay mineral interface interaction, such as clay/gas interface, clay/water interface, agents and clay/water interface, and mineral particle and clay/water interface. Furthermore, the history and shortcomings of MD simulation are summarized. The research and effective utilization of clay interface are summarized and prospected as well.

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Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study

et al. 2024

Struct Chem

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Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

Cited by 28 publications

References 68 publications

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

Synthesis and Spectroscopic Characterization of Schiff Base Metal Complexes, Biological Activity, and Molecular Docking Studies

Application of molecular dynamics simulations in interface interaction of clay: Current status and perspectives

Quantum chemical evaluation, ELF, LOL analysis, Fukui, herbicide-likeness and molecular docking studies of 4-methyl-phenoxyacetic acid, 4-acetyl-phenoxyacetic acid and 4-tert-butyl-phenoxyacetic acid – a comparative study

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