Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis

Mani, N.; Nicksonsebastin, D.; Prasath, M.

doi:10.1016/j.chphi.2023.100292

Chemical Physics Impact

2023

DOI: 10.1016/j.chphi.2023.100292

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Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis

N. Mani,

D. Nicksonsebastin,

M. Prasath

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2024

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Cited by 7 publications

References 46 publications

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Synthesis, Theoretical, in Silico and in Vitro Biological Evaluation Studies of New Thiosemicarbazones as Enzyme Inhibitors

Erdoğan,

Serdar Çavuş,

Muğlu

et al. 2023

Chemistry & Biodiversity

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Eleven new thiosemicarbazone derivatives (1‐11) were designed from nine different biologically and pharmacologically important isothiocyanate derivatives containing functional groups such as fluorine, chlorine, methoxy, methyl, and nitro at various positions of the phenyl ring, in addition to the benzyl unit in the molecular skeletal structure. First, their substituted‐thiosemicarbazide derivatives were synthesized from the treatment of isothiocyanate with hydrazine to synthesize the designed compounds. Through a one‐step easy synthesis and an eco‐friendly process, the designed compounds were synthesized with yields of up to 95% from the treatment of the thiosemicarbazides with aldehyde derivatives having methoxy and hydroxyl groups. The structures of the synthesized molecules were elucidated with elemental analysis and FT–IR, 1H NMR, and 13C NMR spectroscopic methods. The electronic and spectroscopic properties of the compounds were determined by the DFT calculations performed at the B3LYP/6‐311++G(2d,2p) level of theory, and the experimental findings were supported. They exhibited a highly potent inhibition effect on acetylcholinesterase (AChE) and carbonic anhydrases (hCAs) (KI values are in the range of 23.54±4.34 to 185.90±26.16 nM, 103.90±23.49 to 325.90 ±77.99 nM, and 86.15±18.58 to 287.70±43.09 nM for AChE, hCA I, and hCA II, respectively). Furthermore, molecular docking simulations were performed to explain each enzyme‐ligand complex's interaction.

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Synthesis, Theoretical, in Silico and in Vitro Biological Evaluation Studies of New Thiosemicarbazones as Enzyme Inhibitors

Erdoğan,

Serdar Çavuş,

Muğlu

et al. 2023

Chemistry & Biodiversity

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Pisolithus Arhizus dye: A novel natural dopant for tailoring nonlinear optical properties of guanidinium carbonate single crystals

Divya,

Soosairaj,

Alex Arunmozhi

et al. 2024

Chemical Physics Impact

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Enhancing therapeutic efficacy and safety profile of Favipiravir through noble metal loaded silica nanocomposites: A quantum chemical and molecular docking study for COVID-19 treatment

GF,

Vetrivelan,

Prasath

2024

Journal of Organometallic Chemistry

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Quantum computational, spectroscopic, ADMET, molecular docking and dynamics simulation revealing the inhibition of psoralidin against anti-tuberculosis

Cited by 7 publications

References 46 publications

Synthesis, Theoretical, in Silico and in Vitro Biological Evaluation Studies of New Thiosemicarbazones as Enzyme Inhibitors

Synthesis, Theoretical, in Silico and in Vitro Biological Evaluation Studies of New Thiosemicarbazones as Enzyme Inhibitors

Pisolithus Arhizus dye: A novel natural dopant for tailoring nonlinear optical properties of guanidinium carbonate single crystals

Enhancing therapeutic efficacy and safety profile of Favipiravir through noble metal loaded silica nanocomposites: A quantum chemical and molecular docking study for COVID-19 treatment

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