[HTML][HTML] Structure-odor relationship in pyrazines and derivatives: A physicochemical study using 3D-QSPR, HQSPR, Monte Carlo, molecular docking, ADME-Tox and …
In this study, using both 2D-QSPR and 3D-QSPR approaches, to understand the structure-
odor relationship of 78 1–4-pyrazine odorant molecules and to use this knowledge for the …
odor relationship of 78 1–4-pyrazine odorant molecules and to use this knowledge for the …
[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 …
Computational investigation of novel pyrimidine derivatives as potent FAK inhibitors via 3D-QSAR, molecular docking, molecular dynamics simulation and …
S El Bahi, M Boutalaka, MA El Alaouy… - New Journal of …, 2023 - pubs.rsc.org
Focal adhesion kinase is upregulated in various types of cancer and has become an
important research target for the development of more effective anticancer drugs. Herein, a …
important research target for the development of more effective anticancer drugs. Herein, a …
Design of novel DABO derivatives as HIV-1 RT inhibitors using molecular docking, molecular dynamics simulations and ADMET properties
Y Zhang, L Chen, Z Wang, Y Zhu, H Jiang… - Journal of …, 2023 - Taylor & Francis
HIV-1 reverse transcriptase is an important target for developing effective anti-HIV-1
inhibitors. Different types of small molecules have been designed based on this target …
inhibitors. Different types of small molecules have been designed based on this target …
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 …
3D-QSAR, molecular docking, simulation dynamic and ADMET studies on new quinolines derivatives against colorectal carcinoma activity
Cancer is the uncontrolled spread of abnormal cells that results in abnormal tissue growth in
the affected organ. One of the most important organs is exposed to the growth of colon …
the affected organ. One of the most important organs is exposed to the growth of colon …
[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 …
3D-QSAR, molecular docking, and molecular dynamics analysis of novel biphenyl-substituted pyridone derivatives as potent HIV-1 NNRTIs
H Jiang, Y Li, Z Wang, S Li, T Wu… - Journal of Biomolecular …, 2024 - Taylor & Francis
When designing new medications targeting HIV-1, drug designers concentrate on reverse
transcriptase (RT), the central enzyme of their concern. This is due to its vital role in …
transcriptase (RT), the central enzyme of their concern. This is due to its vital role in …
Inhibition of the Janus kinase protein (JAK1) by the A. Pyrethrum Root Extract for the treatment of Vitiligo pathology. Design, Molecular Docking, ADME-Tox, MD …
This study delves into the therapeutic efficacy of A. pyrethrum in addressing vitiligo, a
chronic inflammatory disorder known for inducing psychological distress and elevating …
chronic inflammatory disorder known for inducing psychological distress and elevating …
Quality Control of Coumarins, Furocoumarins and Polymethoxyflavones in Citrus Essential Oils: In Silico Analysis
Citrus essential oils (EOs) contain a variety of secondary metabolites, including coumarins
(Cs), furocoumarins (FCs) and polymethoxyflavones (PMFs), all with different biological …
(Cs), furocoumarins (FCs) and polymethoxyflavones (PMFs), all with different biological …