[HTML][HTML] Pantothenate kinase: a promising therapeutic target against pathogenic Clostridium species
Current treatment of clostridial infections includes broad-spectrum antibiotics and antitoxins,
yet antitoxins are ineffective against all Clostridium species. Moreover, rising antimicrobial …
yet antitoxins are ineffective against all Clostridium species. Moreover, rising antimicrobial …
[HTML][HTML] Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and …
Diabetes mellitus is a chronic and non-infectious metabolic disorder caused by insufficient
insulin secretion. This study investigated a set of thirty-one 4-amino-1, 2, 4-triazole …
insulin secretion. This study investigated a set of thirty-one 4-amino-1, 2, 4-triazole …
A First-in-Class Pyrazole-isoxazole Enhanced Antifungal Activity of Voriconazole: Synergy Studies in an Azole-Resistant Candida albicans Strain, Computational Investigation …
S Pelliccia, P Russomanno, S Barone… - Journal of Medicinal …, 2024 - ACS Publications
The widespread and irrational use of azole antifungal agents has led to an increase of azole-
resistant Candida albicans strains with an urgent need for combination drug therapy …
resistant Candida albicans strains with an urgent need for combination drug therapy …
[HTML][HTML] Design, 3D-QSAR, molecular docking, ADMET, molecular dynamics and MM-PBSA simulations for new anti-breast cancer agents
S El Rhabori, M Alaqarbeh, A El Aissouq… - Chemical Physics …, 2024 - Elsevier
Breast cancer is the most frequent form of malignant tumor in women, and represents a
major public health problem due to its high mortality rate. Although a multitude of therapeutic …
major public health problem due to its high mortality rate. Although a multitude of therapeutic …
In silico research on new sulfonamide derivatives as BRD4 inhibitors targeting acute myeloid leukemia using various computational techniques including 3D-QSAR …
E Belghalia, M Ouabane, S El Bahi… - Journal of …, 2024 - Taylor & Francis
Acute myeloid leukemia, a serious condition affecting stem cells, drives uncontrollable
myeloblast proliferation, leading to accumulation. Extensive research seeks rapid, effective …
myeloblast proliferation, leading to accumulation. Extensive research seeks rapid, effective …
Identification of novel curcumin derivatives against pancreatic cancer: a comprehensive approach integrating 3D-QSAR pharmacophore modeling, virtual screening …
Pancreatic cancer, known as the “silent killer,” poses a daunting challenge in cancer
therapy. The dysregulation of the PI3Kα signaling pathway in pancreatic cancer has …
therapy. The dysregulation of the PI3Kα signaling pathway in pancreatic cancer has …
Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations
It is challenging to model the toxicity of nitroaromatic compounds due to limited experimental
data. Nitrobenzene derivatives are commonly used in industry and can lead to …
data. Nitrobenzene derivatives are commonly used in industry and can lead to …
[HTML][HTML] Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis …
Fungal infections profoundly affect human health, causing a substantial number of infections
and millions of fatalities annually on a global scale. The identification of new drugs targeting …
and millions of fatalities annually on a global scale. The identification of new drugs targeting …
Computational Approach: 3D-QSAR, molecular docking, ADMET, molecular dynamics simulation investigations, and retrosynthesis of some curcumin analogues as …
As cancer is the second-leading cause of death globally, this study strives to find efficient
medications for colon cancer that cause minimal side effects. The computational approach …
medications for colon cancer that cause minimal side effects. The computational approach …
Computational investigation of structural-biological inhibitory activity for Au (III) porphyrin complexes against MCF-7 human breast cancer
M Alaqarbeh, L El Mchichi, AS Abouzied… - Chemical Data …, 2023 - Elsevier
Different methods and medication protocols were used to treat various cancer types, as
organic molecules were used mainly as anticancer therapies. Due to their remarkable …
organic molecules were used mainly as anticancer therapies. Due to their remarkable …