Inhibition of human epidermal growth factor receptor-2 protein by some alkaloid inhibitors
Abstract Background Human Epidermal Growth Factor Receptor-2 (HER2), a
transmembrane tyrosine kinase receptor, has been associated with several types of cancer …
transmembrane tyrosine kinase receptor, has been associated with several types of cancer …
Predicting the polyspecificity of aminoacyl-tRNA synthetase for non-canonical amino acids using molecular dynamics simulation and MM/PBSA
D Lee, J Choi - PloS one, 2025 - journals.plos.org
With the advancement of genetic code expansion, the field is progressing towards
incorporating multiple non-canonical amino acids (ncAAs). The specificity of aminoacyl …
incorporating multiple non-canonical amino acids (ncAAs). The specificity of aminoacyl …
Indolyl imine compounds as multi-target agents; synthesis, antidiabetic, anticholinesterase, antioxidant activities and molecular modeling
A new range of indolyl imine system 3d-l has been successfully prepared from 4, 6-
dimethoxy-2, 3-diphenyl-indole-7-carbaldehyde 2a and 4, 6-dimethoxy-3-aryl-indole-7 …
dimethoxy-2, 3-diphenyl-indole-7-carbaldehyde 2a and 4, 6-dimethoxy-3-aryl-indole-7 …
Benchmarking ANI potentials as a rescoring function and screening FDA drugs for SARS-CoV-2 Mpro
IN Zengin, MS Koca, O Tayfuroglu, M Yildiz… - Journal of Computer …, 2024 - Springer
Here, we introduce the use of ANI-ML potentials as a rescoring function in the host–guest
interaction in molecular docking. Our results show that the “docking power” of ANI potentials …
interaction in molecular docking. Our results show that the “docking power” of ANI potentials …
Synthesis, in vitro and in silico evaluation of indole linked carbohydrazides and 1, 3, 4-oxadiazoles as new α-glycosidase inhibitors
The Hemetsberger indole reaction afforded 6-methyl and methoxy substituted indole-2-
carboxylates 8 which were then reacted with an excess of hydrazine hydrate in ethanol to …
carboxylates 8 which were then reacted with an excess of hydrazine hydrate in ethanol to …
[PDF][PDF] Unveiling the anticancer potential of the ethanolic extract from Pometia pinnata: Molecular dynamics targeting CHK1 and cytotoxicity study on MCF-7 cells
Cancer remains one of the most lethal diseases globally, with CHK1 being a critical pathway
frequently altered in cancer progression. This study evaluated the anticancer and cytotoxic …
frequently altered in cancer progression. This study evaluated the anticancer and cytotoxic …
[PDF][PDF] Enhancing MM/P (G) BSA Methods: Integration of Formulaic Entropy for Improved Binding Free Energy Calculations and Virtual Screening Efficiency
Balancing computational efficiency and precision, MM/P (G) BSA methods have been widely
employed in the estimation of binding free energies within biological systems. However, the …
employed in the estimation of binding free energies within biological systems. However, the …
DeepConf: Leveraging ANI-ML Potentials for Exploring Local Minima with A Focus on Bioactive Conformations
Here, we introduce a low energy conformer generation algorithm using ANI-ML potentials at
the DFT accuracy and benchmark in reproducing bioactive conformations. We show that the …
the DFT accuracy and benchmark in reproducing bioactive conformations. We show that the …