Recent advancements and developments in search of anti-tuberculosis agents: a quinquennial update and future directions

TM Dhameliya, KA Bhakhar, ND Gajjar, KA Patel… - Journal of Molecular …, 2022 - Elsevier
Tuberculosis (TB) has been considered as the highly chronic, contagious and infectious
disorder caused by Mycobacterium tuberculosis (Mtb). Every year more than 10 million …

Oxadiazole scaffolds in anti-tuberculosis drug discovery

SS De, MP Khambete, MS Degani - Bioorganic & medicinal chemistry …, 2019 - Elsevier
With the increasing number of cases of latent and drug resistant tuberculosis, there is an
urgent need to develop new, potent molecules capable of combating this deadly disease …

Adsorption properties of metal functionalized fullerene (C59Au, C59Hf, C59Ag, and C59Ir) nanoclusters for application as a biosensor for hydroxyurea (HXU) …

CG Apebende, H Louis, AE Owen… - Zeitschrift für …, 2022 - degruyter.com
This theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal
functionalized nano clusters (C59Au, C59Hf, C59Ag and C59Ir) as a sensor for hydroxyurea …

Synthesis, structural features, excited state properties, flouresence spectra, and quantum chemical modeling of (E)-2-hydroxy-5-(((4-sulfamoylphenyl) imino) methyl) …

OAA Ali, N Elangovan, SF Mahmoud… - Journal of Molecular …, 2022 - Elsevier
The structure, spectroscopic features, and pharmaceutical effect of (E)-2-hydroxy-5-(((4-
sulfamoylphenyl) imino) methyl) benzoic acid (E7) has been studied by density functional …

Thiazole-pyrazoline hybrids as potential antimicrobial agent: Synthesis, biological evaluation, molecular docking, DFT studies and POM analysis

RHH Salih, AH Hasan, NH Hussen, FE Hawaiz… - Journal of Molecular …, 2023 - Elsevier
In this study, an efficient synthesis of new thiazole-pyrazoline hybrids was investigated and
hybrids were screened for their antimicrobial activities against four species of pathogenic …

Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent …

T Pooventhiran, U Bhattacharyya, DJ Rao… - Structural Chemistry, 2020 - Springer
Cenobamate, which is a voltage-gated sodium channel (VGSC) blocker, finds its full
application in several anti-epileptic medications. This manuscript tries to look at the structure …

Adsorption of adipic acid in Al/BN/P nanocages: DFT investigations

JS Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2021 - Springer
Drug delivery clusters based on nanocages recently have been the most capable to study.
Adipic acid (ADPA) interaction mechanism over nanocages of X (Al/B) 12Y (N/P) 12 was …

Structure, conformational dynamics, quantum mechanical studies and potential biological activity analysis of multiple sclerosis medicine ozanimod

N Al-Zaqri, T Pooventhiran, DJ Rao, A Alsalme… - Journal of Molecular …, 2021 - Elsevier
Ozanimod is a newly formulated drug used to manage relapsing multiple sclerosis. Here, we
use computational chemistry tools to study the structure and various physio-chemical …

Comprehensive quantum mechanical studies on three bioactive anastrozole based triazole analogues and their SERS active graphene complex

JS Al-Otaibi, AH Almuqrin, YS Mary, YS Mary - Journal of Molecular …, 2020 - Elsevier
Abstract Three triazole derivatives, 2-[3-(2-cyanopropan-2-yl)-5-(1, 2, 4-triazol-1-ylmethyl)
phenyl]-2-methylpropanenitrile (anastrozole)(TR1), 3-amino-1-benzyl-5-phenyl-1H-1, 2, 4 …

Theoretical investigation on the reactive and interaction properties of sorafenib–DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

YS Mary, YS Mary, AS Rad, R Yadav, I Celik… - Journal of Molecular …, 2021 - Elsevier
Hepatocellular carcinoma is one of the severe types of malignancy characterized by rapid
tumor growth and is mostly found in the last stage of very advanced tumor formation. In this …