In silico discovery of potent inhibitors against monkeypox's major structural proteins
KB Lokhande, A Shrivastava… - Journal of Biomolecular …, 2023 - Taylor & Francis
Monkeypox virus (MPXV) outbreak in non-endemic countries is a worldwide public health
emergency. An enveloped double-stranded DNA virus belongs to the genus Orth poxvirus. A …
emergency. An enveloped double-stranded DNA virus belongs to the genus Orth poxvirus. A …
Theoretical and experimental investigation of a pyrazole derivative-solvation effects, reactivity analysis and MD simulations
Pyrazole is one the most promising nitrogen containing chemical groups with
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
pharmacological effects. The solvation effects, spectroscopic analysis and molecular …
In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: Molecular docking, molecular dynamics simulation …
A Matondo, W Dendera, BK Isamura… - … and Applications in …, 2022 - Taylor & Francis
Background Since the last COVID-19 outbreak, several approaches have been given a try to
quickly tackle this global calamity. One of the well-established strategies is the drug …
quickly tackle this global calamity. One of the well-established strategies is the drug …
Solvation effects, reactivity studies and molecular dynamics of two phosphonic acids–theoretical investigation
JS Al-Otaibi, Y Sheena Mary… - Polycyclic Aromatic …, 2023 - Taylor & Francis
Cancer metastasis or the spread of cancer cells from main tumor to other parts of the body is
the most common cause of morbidity and mortality in cancer patients. Due to applications of …
the most common cause of morbidity and mortality in cancer patients. Due to applications of …
Investigations into the electronic properties of lorlatinib, an anti‐cancerous drug using DFT, wavefunction analysis and MD simulations
JS Al‐Otaibi, YS Mary, YS Mary… - Vietnam Journal of …, 2022 - Wiley Online Library
Lung cancer is a kind of cancer with high morbidity and mortality rate, making it one of the
most dangerous tumors to humanity's health and existence. Wavefunction dependent …
most dangerous tumors to humanity's health and existence. Wavefunction dependent …
[HTML][HTML] Radical scavenging capacity, UV activity, and molecular docking studies of 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone: An insight into the photoprotection
PC Sumayya, VMA Mujeeb, K Muraleedharan - Chemical Physics Impact, 2022 - Elsevier
A theoretical evaluation of radical scavenging activity and UV absorbing ability of chalcone
named 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone has been performed in the gas phase and …
named 2ʹ, 5ʹ, 3, 4-Tetrahydroxychalcone has been performed in the gas phase and …
[HTML][HTML] Discovery of potent inhibitors against monkeypox's major structural proteins using high throughput virtual screening, large scale molecular dynamics and DFT …
While the COVID-19 pandemic is still plaguing humanity, a case of the monkeypox virus
(MPXV) was reported to the WHO on May 7, 2022. An enveloped double-stranded DNA …
(MPXV) was reported to the WHO on May 7, 2022. An enveloped double-stranded DNA …
Insights into solvation, chemical reactivity, structural, vibrational and anti-hypertensive properties of a thiazolopyrimidine derivative by DFT and MD simulations
In this study, a thiazolopyrimidine derivative ethyl 2-(2-acetoxyphenyl)-5-(4 (benzyloxy)
phenyl)-7-methyl-3-oxo-3, 5-dihydro-2 H-thiazolo [3, 2-a] pyrimidine-6 carboxylate (EAPC) …
phenyl)-7-methyl-3-oxo-3, 5-dihydro-2 H-thiazolo [3, 2-a] pyrimidine-6 carboxylate (EAPC) …
Spectroscopic analyses on an azatricycloderivative by DFT with different solvents, reactivity analysis and MD simulations
JS Al-Otaibi, YS Mary, YS Mary - Journal of Molecular Structure, 2022 - Elsevier
The solvent effects, spectroscopic, wavefunction reactivity analysis and molecular dynamics
simulation of a biologically active azatricycloderivative is reported. Vibrational spectra are …
simulation of a biologically active azatricycloderivative is reported. Vibrational spectra are …
Co-crystals of ethenzamide with 2-nitrobenzoic acid-Conformational analysis, MD simulations and DFT investigations
YS Mary, YS Mary, R Razavi - Journal of the Indian Chemical Society, 2022 - Elsevier
In crystal engineering and pharmaceutical chemistry, co-crystals have a wide range of
applications. Ethenzamide (EA) is found to form co-crystal with 2-nitrobenzoic acid (NBA) …
applications. Ethenzamide (EA) is found to form co-crystal with 2-nitrobenzoic acid (NBA) …