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 …
Identification of diosmin and flavin adenine dinucleotide as repurposing treatments for monkeypox virus: a computational study
The World Health Organization declared monkeypox a global public health emergency on
23 July 2022. This disease was caused by the monkeypox virus (MPXV), which was first …
23 July 2022. This disease was caused by the monkeypox virus (MPXV), which was first …
Acemannan ameliorates STZ-activated diabetes by attenuating high glucose via inhibiting inflammatory cytokines and apoptosis pathway
Acemannan, the main polysaccharide in Aloe vera, is a-(1, 4)-acetylated polymannose.
According to numerous research findings, acemannan is a viable alternative for the …
According to numerous research findings, acemannan is a viable alternative for the …
QSAR, Molecular Docking, and Dynamics-Based Computational discovery of Potential PLK4 Inhibitors for tumor therapy
Y Liu, JB Tong, X Fan - Process Biochemistry, 2024 - Elsevier
Abstract PLK4 (polo-like kinase 4), an enzyme regulating centrioles, has been identified as a
highly promising target for cancer treatment, making the development of PLK4 inhibitors …
highly promising target for cancer treatment, making the development of PLK4 inhibitors …
Designing of 2, 3-dihydrobenzofuran derivatives as inhibitors of PDE1B using pharmacophore screening, ensemble docking and molecular dynamics approach
In recent years, the PDE1B enzyme has become a desirable drug target for the treatment of
psychological and neurological disorders, particularly schizophrenia disorder, due to the …
psychological and neurological disorders, particularly schizophrenia disorder, due to the …
In silico molecular docking and dynamic simulation of anti-cholinesterase compounds from the extract of Catunaregam spinosa for possible treatment of Alzheimer's …
S Thandivel, P Rajan, T Gunasekar, A Arjunan, S Khute… - Heliyon, 2024 - cell.com
Abstract Alzheimer's disease (AD), is characterized by a progressive loss of cognitive
abilities as well as behavioral symptoms including disorientation, trouble solving problems …
abilities as well as behavioral symptoms including disorientation, trouble solving problems …
[HTML][HTML] Molecular docking and dynamics simulation study of medicinal fungi derived secondary metabolites as potential inhibitor for COVID-19 treatment
The severity of COVID-19, lack of specific treatment, and controversies on the vaccine's
efficacy demand the development of new drugs against SARS-CoV-2. Fungi produce …
efficacy demand the development of new drugs against SARS-CoV-2. Fungi produce …
Phytochemical Screening of Ultrasonic Extracts of Salix Species and Molecular Docking Study of Salix-Derived Bioactive Compounds Targeting Pro-Inflammatory …
E Gligorić, R Igić, B Teofilović… - International Journal of …, 2023 - mdpi.com
Willow bark (Salix spp., Salicaceae) is a traditional analgesic and antirheumatic herbal
medicine. The aim of this study was to evaluate and compare the phytochemical and …
medicine. The aim of this study was to evaluate and compare the phytochemical and …
In Silico Molecular Docking and Dynamic Investigations of Bioactive Phytoconstituents from Fenugreek Seeds as a Potent Drug against DPP-IV Enzyme
Type 2 diabetes is a metabolic disorder resulting from impaired insulin action or dysfunction
in β cells. The incretin hormone, glucagon-like peptide-1, is secreted during the meal intake …
in β cells. The incretin hormone, glucagon-like peptide-1, is secreted during the meal intake …
In silico approach to identify novel allosteric intracellular antagonist for blocking the interleukin-8/CXCR2 receptor signaling pathway
TTN Tran, QH Tran, CQ Duong… - Journal of …, 2023 - Taylor & Francis
The role of interleukin-8 (IL-8) and its receptor CXCR2 in inflammatory responses and tumor
development and progression has been well documented. Our study aims to discover novel …
development and progression has been well documented. Our study aims to discover novel …