Quantum chemical study on the adsorption of megazol drug on the pristine BC3 nanosheet
P Xu, J Cao, C Yin, L Wang, L Wu - Supramolecular chemistry, 2021 - Taylor & Francis
In order to assess the electrical response of the BC3 nanosheets to megazol, computations
according to the density functional theory (DFT) have been done. Pristine BC3 is determined …
according to the density functional theory (DFT) have been done. Pristine BC3 is determined …
[PDF][PDF] 3D-QSAR, molecular docking, molecular dynamics simulations and structural studies of some selected inhibitors of the glycoprotein (GPC) of Lassa virus
ABSTRACT 3D-QSAR, comparative molecular field analysis-smart region description (SRD)
and fractional factorial design (FFD)(CoMFA-FFD), and comparative molecular field analysis …
and fractional factorial design (FFD)(CoMFA-FFD), and comparative molecular field analysis …
Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment
Background The most frequent bacterial sexually transmitted disease is Chlamydia
trachomatis (STD). In 2010, the Centers for Disease Control and Prevention (CDC) received …
trachomatis (STD). In 2010, the Centers for Disease Control and Prevention (CDC) received …
2D-QSAR, Docking, Molecular Dynamics Simulations with the MM/GBSA Approaches against Graves' Disease and PTPN22
Graves' disease (GD) is an autoimmune condition that frequently causes hyperthyroidism
and thyrotoxicosis. Protein tyrosine phosphatase, non-receptor type 22 (lymphoid) isoform 1 …
and thyrotoxicosis. Protein tyrosine phosphatase, non-receptor type 22 (lymphoid) isoform 1 …
[HTML][HTML] Towards designing of some potential new autoimmune disorder inhibitors using crystal structures and Hirshfeld surface analyses in combination with …
The emergence of multi-drug-resistant autoimmune diseases poses a significant risk to
human health and has garnered global attention. In this study, metformin and sulfasalazine …
human health and has garnered global attention. In this study, metformin and sulfasalazine …
[PDF][PDF] Computational modeling and analysis of the theoretical structure of thiazolino 2-pyridone amide inhibitors for Yersinia pseudo-tuberculosis and Chlamydia …
Bacterial inhibitor compounds with new manners of action are wanted for managing
bacterial infections. Yersinia pseudotuberculosis and Chlamydia trachomatis infections …
bacterial infections. Yersinia pseudotuberculosis and Chlamydia trachomatis infections …
Investigation of salicylidene acylhydrazides derivatives: Molecular Docking, ADMET, and Molecular Dynamic Simulations were used in conjunction towards the design …
LysR-type transcription factor RovM is an important target of Yersinia pseudotuberculosis
drug discovery and the discovery of antibacterial is considered one of the greatest medical …
drug discovery and the discovery of antibacterial is considered one of the greatest medical …
DFT studies on structure, electronics, bonding nature, NBO analysis, thermodynamic properties, molecular docking, and MM-GBSA evaluation of 4-methyl-3-[2-(4 …
A calculation analysis on the molecular structure and energy of 4-methyl-3-[2-(4-nitrophenyl)-
1, 3-dioxo-2, 3-dihydro-1 H-isoindole-5-amido] benzoic acid (COD30) is carried out with the …
1, 3-dioxo-2, 3-dihydro-1 H-isoindole-5-amido] benzoic acid (COD30) is carried out with the …
[PDF][PDF] Computer-Aided Drug Design and Molecular Dynamic Simulations of Inhibitors of Some Autoimmune Disorder Therapeutic Targets
Any disease's etiology and molecular mechanism must be well understood to design an
effective treatment plan. A broad category of illnesses known as autoimmune disorders is …
effective treatment plan. A broad category of illnesses known as autoimmune disorders is …
Drug-like screening, molecular docking, molecular dynamics simulations, and binding free energies on the interaction of pyrazole derivatives as inhibitors of …
Lysosomal membrane proteins (LAMPs) are a primary target for treating tumors because of
their essential role in the cancer life cycle. In this study, some computational approaches …
their essential role in the cancer life cycle. In this study, some computational approaches …