Hydration effects on molecular structure, vibrational, electronic properties, drug-likeness analysis, molecular docking, and molecular dynamics studies of (Z)-3-(2-oxo …
SJ Koyambo-Konzapa, SO Aljazzar… - Journal of Molecular …, 2024 - Elsevier
This study examines how solvation models, including COSMO, CPCM, PCM, and SMD,
affect the conformations, molecular structure, vibrational behaviors, and electronic properties …
affect the conformations, molecular structure, vibrational behaviors, and electronic properties …
Genotoxic effects and mitosis aberrations of chromium (VI) on root cells of Vicia faba and its molecular docking analysis
Like other heavy metals, Cr (VI) is a powerful carcinogen and mutagen agent. Its toxic effects
on plants are well considered. In order to elucidate its adverse effects, the present work aims …
on plants are well considered. In order to elucidate its adverse effects, the present work aims …
[HTML][HTML] Molecular docking, drug-likeness and DFT study of some modified tetrahydrocurcumins as potential anticancer agents
The present study utilized molecular docking and density functional theory (DFT)
approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) …
approaches, and ADMET (absorption, distribution, metabolism, excretion, and toxicity) …
[HTML][HTML] The anticoagulant potential of Lippia Alba extract in inhibiting SARS-CoV-2 Mpro: Density functional calculation, molecular docking analysis, and molecular …
Lippia Alba, a plant commonly utilized in traditional folk medicine, particularly in Brazil, is
renowned for its essential oil possessing anti-inflammatory, antibacterial, anesthetic, and …
renowned for its essential oil possessing anti-inflammatory, antibacterial, anesthetic, and …
Antimicrobial, Antidiabetic, Antioxidant, and Anticoagulant Activities of Cupressus sempervirens In Vitro and In Silico
In the last decade, the urgent need to explore medicinal plants or drug development has
increased enormously around the world to overcome numerous health problems. In the …
increased enormously around the world to overcome numerous health problems. In the …
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 …
Docking and other computing tools in drug design against SARS-CoV-2
AV Sulimov, IS Ilin, AS Tashchilova… - SAR and QSAR in …, 2024 - Taylor & Francis
The use of computer simulation methods has become an indispensable component in
identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on …
identifying drugs against the SARS-CoV-2 coronavirus. There is a huge body of literature on …
[HTML][HTML] Artemisia campestris L. as a promising source of potential antiviral drugs for SARS-CoV-2: Docking and dynamic simulation studies
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been considered as
global public health security threats. Due to its rapid spread, high mortality rate and …
global public health security threats. Due to its rapid spread, high mortality rate and …
Discovery of a New Isatin Scaffold for BCR‐ABL Tyrosine Kinase Inhibitors Using a Comprehensive Computational Approach
L EL Mchichi, M Alaqarbeh, T Lakhlifi… - …, 2024 - Wiley Online Library
Abstract Inserting Isatin (1H indole 2, 3‐dione) stands out as an exceptionally captivating
element in the realm of drug design and development. Hence, there has been a notable …
element in the realm of drug design and development. Hence, there has been a notable …
Molecular Docking against SARS-CoV-2 Variants, Antiviral, Dynamics and Quantum Chemical Modeling of Mannopyranoside Derivatives
Researchers worldwide are prompting their hard and soul effort to develop the best possible
therapeutic options to eliminate vaccination-related difficulties to effectively manage SARS …
therapeutic options to eliminate vaccination-related difficulties to effectively manage SARS …