Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA …
The histone deacetylase 2 (HDAC2), an enzyme involved in gene regulation, is a potent
drug target for the treatment of colon cancer. Phytocompounds having anticancer properties …
drug target for the treatment of colon cancer. Phytocompounds having anticancer properties …
Computational DFT analysis and molecular modeling on imidazole derivatives used as corrosion inhibitors for aluminum in acidic media
The corrosion inhibiting effect of imidazole derivatives on aluminum was studied using
density functional theory (DFT) calculations to assess the relationship between molecular …
density functional theory (DFT) calculations to assess the relationship between molecular …
[HTML][HTML] Evaluating the in vitro antidiabetic, antibacterial and antioxidant properties of copper (II) Schiff base complexes: An experimental and computational studies
In recent years, metal-based compounds have been explored as potential remedies for
major health issues such as diabetes, bacterial infections, and oxidative stress, which impact …
major health issues such as diabetes, bacterial infections, and oxidative stress, which impact …
Photodegradation of bisphenol A by ZnS combined with H2O2: Evaluation of photocatalytic activity, reaction parameters, and DFT calculations
MMP Barros, KJC Almeida, MVS Conceição… - Journal of Molecular …, 2023 - Elsevier
Bisphenol A (BFA) is a synthetic emergent contaminant with wide industrial applications and
resistant to degradation by conventional treatment methods, which makes the use of …
resistant to degradation by conventional treatment methods, which makes the use of …
The effect of structural configuration on the DNA binding and in vitro antioxidant properties of new copper (ii) N 2 O 2 Schiff base complexes
The interaction of transition metal complexes with DNA and plasma protein gives insight into
the development of new materials for medical and biotechnology applications. Thus, we …
the development of new materials for medical and biotechnology applications. Thus, we …
Synthesis, in-vitro and in-silico antibacterial and computational studies of selected thiosemicarbazone-benzaldehyde derivatives as potential antibiotics
Three new Schiff bases,(Z)-2-(4-(dimethylamino) benzylidene)-N-
methylhydrazinecarbothioamide (PDM),(Z)-2-(2-hydroxy-5-nitrobenzylidene)-N …
methylhydrazinecarbothioamide (PDM),(Z)-2-(2-hydroxy-5-nitrobenzylidene)-N …
Cheminformatics bioprospection of selected medicinal plants metabolites against trypsin cleaved VP4 (spike protein) of rotavirus A
AA Lanrewaju, AM Enitan-Folami… - Journal of …, 2024 - Taylor & Francis
Rotaviruses have continued to be the primary cause of acute dehydrating diarrhoea in
children under five years of age despite the global introduction of four World Health …
children under five years of age despite the global introduction of four World Health …
Waste to Medicine: Evidence from Computational Studies on the Modulatory Role of Corn Silk on the Therapeutic Targets Implicated in Type 2 Diabetes Mellitus
Simple Summary Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance
and/or defective insulin production in the human body. Corn silk (CS), an abundant, readily …
and/or defective insulin production in the human body. Corn silk (CS), an abundant, readily …
Investigating the effects of solvent polarity and temperature on the molecular, photophysical, and thermodynamic properties of sinapic acid using DFT and TDDFT
U Sherefedin, A Belay, K Gudishe, A Kebede… - RSC …, 2024 - pubs.rsc.org
Sinapic acid (SA) is widely used in cosmetics, foods, and pharmaceuticals due to its
antioxidant, anti-inflammatory, neuroprotective, antimicrobial, antifungal, anticancer, and …
antioxidant, anti-inflammatory, neuroprotective, antimicrobial, antifungal, anticancer, and …
Indole derivatives as organic corrosion inhibitors of low carbon steel in HCl medium-experimental and theoretical approach
Corrosion remains a major problem in the manufacturing industries and the whole world at
large, hence the need to control it. Organic molecules have been used in the past and recent …
large, hence the need to control it. Organic molecules have been used in the past and recent …