AB Initio (DFT) and vibrational studies of the synthesized heterocyclic Compound 2-6-oxo-2-thioxotetrahydropyrimidin-41H-ylidene hydrazine carbothioamide

Kalaiarasi, N.; Manivarman, S.

doi:10.14302/issn.2377-2549.jndc-17-1645

Cited by 1 publication

(2 citation statements)

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“…It is a measure of the energy stabilization of the system (Siddiqui et al 2012 ). Chemical hardness quantifies the resistance to change in the electron distribution in a collection of nuclei and electrons (Siddiqui et al 2012 ; Kalaiarasi and Manivarman 2017 ). The calculated values of the chemical potential, chemical hardness and global electrophilicity of C33 are − 5.267 eV, 3.631 eV and 3.820 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

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Novel Molecules derived from 3-O-(6-galloylglucoside) inhibit Main Protease of SARS-CoV 2 In Silico

et al. 2021

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The ongoing pandemic caused by the severe acute respiratory syndrome 2 (SARS-CoV 2) has led to more than 168 million confirmed cases with 3.5 million deaths as at 28th May, 2021 across 218 countries. The virus has a cysteine protease called main protease (Mpro) which is significant to it life cycle, tagged as a suitable target for novel antivirals. In this computer-assisted study, we designed 100 novel molecules through an artificial neural network-driven platform called LigDream ( https://playmolecule.org/LigDream/ ) using 3-O-(6-galloylglucoside) as parent molecule for design. Druglikeness screening of the molecules through five (5) different rules was carried out, followed by a virtual screening of those molecules without a single violation of the druglike rules using AutoDock Vina against Mpro. The in silico pharmacokinetic features were predicted and finally, quantum mechanics/molecular mechanics (QM/MM) study was carried out using Molecular Orbital Package 2016 (MOPAC2016) on the overall hit compound with controls to determine the stability and reactivity of the lead molecule. The findings showed that eight (8) novel molecules violated none of the druglikeness rules of which three (3) novel molecules (C33, C35 and C54) showed the utmost binding affinity of −8.3 kcal/mol against Mpro; C33 showed a good in silico pharmacokinetic features with acceptable level of stability and reactively better than our controls based on the quantum chemical descriptors analysis. However, there is an urgent need to carry out more research on these novel molecules for the fight against the disease. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-021-01899-y.

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Section: Resultsmentioning

confidence: 99%

“…The small value of η for C33 indicates that it is relatively soft on the scale of hardness. By designation, the electrophilicity index is a degree of the susceptibility of chemical species to accept electrons (Siddiqui et al 2012 ; Kalaiarasi and Manivarman 2017 ).…”

Section: Resultsmentioning

confidence: 99%