Assessing the potential contribution of in silico studies in discovering drug candidates that interact with various SARS-CoV-2 receptors
AGA Mushebenge, SC Ugbaja, NA Mbatha… - International Journal of …, 2023 - mdpi.com
The COVID-19 pandemic has spurred intense research efforts to identify effective treatments
for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery …
for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery …
Cheminformatics-based identification of phosphorylated RET tyrosine kinase inhibitors for human cancer
Background Rearranged during transfection (RET), an oncogenic protein, is associated with
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
various cancers, including non-small-cell lung cancer (NSCLC), papillary thyroid cancer …
Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular …
GF Nivetha, V Vetrivelan, M Govindammal, S Muthu… - Heliyon, 2023 - cell.com
As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-
19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug …
19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug …
A computational study of Di-substituted 1, 2, 3-triazole derivatives as potential drug candidates against Mycobacterium tuberculosis: 3D-QSAR, molecular docking …
Multidrug-resistant TB (MDR TB) strains have become a severe issue, motivating
researchers to find new TB drugs effective against these MDR strains. In this work, 3D-QSAR …
researchers to find new TB drugs effective against these MDR strains. In this work, 3D-QSAR …
Identification of active compounds of traditional chinese medicine derived from maxing shigan decoction for COVID-19 treatment: a meta-analysis and in silico study
X Guo, Y Lin, F He, Y Jin, S Chen, T Li… - Expert Review of Anti …, 2023 - Taylor & Francis
ABSTRACT Background Coronavirus 2019 (COVID-19) poses a serious threat to human
health. In China, traditional Chinese medicine (TCM), mainly based on the Maxing Shigan …
health. In China, traditional Chinese medicine (TCM), mainly based on the Maxing Shigan …
An in-silico pharmacophore-based molecular docking study to evaluate the inhibitory potentials of novel fungal triterpenoid Astrakurkurone analogues against a …
Background The main protease is an important structural protein of SARS-CoV-2, essential
for its survivability inside a human host. Considering current vaccines' limitations and the …
for its survivability inside a human host. Considering current vaccines' limitations and the …
Molecular docking, ADME-Tox, DFT and molecular dynamics simulation of butyroyl glucopyranoside derivatives against DNA gyrase inhibitors as antimicrobial agents
The emergence of antibiotic resistance highlights the critical need for novel antimicrobial
agents. In this study, we investigated the synthesis of methyl α-D-glucopyranoside (1) …
agents. In this study, we investigated the synthesis of methyl α-D-glucopyranoside (1) …
Insight into the interaction mechanism of HSA with aztreonam: A multispectroscopic and computational approach
AA Sabour, A Khan, MR Alhuzani - Molecules, 2022 - mdpi.com
Aztreonam is a Gram-negative bacteria-targeting synthetic monobactam antibiotic. Human
serum albumin (HSA) plays an important role in the transference of pharmaceuticals …
serum albumin (HSA) plays an important role in the transference of pharmaceuticals …
Discovery of eugenol-derived drug candidates for the treatment of COVID-19 by applying molecular docking, molecular dynamics, and pharmacokinetic analysis
Given the pandemic of COVID-19, the new generation of coronavirus noted SARS-CoV-2
still remains a global health threat to this day, the absence of effective and reliable …
still remains a global health threat to this day, the absence of effective and reliable …
[HTML][HTML] Ligand based-design of potential schistosomiasis inhibitors through QSAR, homology modeling, molecular dynamics, pharmacokinetics, and DFT studies
Schistosomiasis, also known as bilharzia or snail fever, is a tropical disease caused by
parasitic flatworms belonging to the Schistosoma genus. This disease remains a prevalent …
parasitic flatworms belonging to the Schistosoma genus. This disease remains a prevalent …