Antioxidant enzyme activities, molecular docking studies, MM-GBSA, and molecular dynamic of chlorpyrifos in freshwater fish Capoeta umbla
Chlorpyrifos (CPF), which was started to be used in 1965, is a broad spectrum
organophosphate insecticide that is used more and more day by day. Commonly used to …
organophosphate insecticide that is used more and more day by day. Commonly used to …
Pareto optimization to accelerate multi-objective virtual screening
The discovery of therapeutic molecules is fundamentally a multi-objective optimization
problem. One formulation of the problem is to identify molecules that simultaneously exhibit …
problem. One formulation of the problem is to identify molecules that simultaneously exhibit …
Design, syntheses, theoretical calculations, MM-GBSA, potential anti-cancer and enzyme activities of novel Schiff base compounds
H Yalazan, D Koç, F Aydın Kose… - Journal of …, 2023 - Taylor & Francis
In this study, new Schiff base compounds (SB-F-OH, SB-Cl-OH and SB-Br-OH) were derived
from chalcone-derived amine compounds containing halogen groups and 4 …
from chalcone-derived amine compounds containing halogen groups and 4 …
[HTML][HTML] AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus
Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health
emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain …
emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain …
Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities
Thiadiazole and hydrazone derivatives (5a–5i) were synthesized and their chemical
structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three …
structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three …
Accelerating factor Xa inhibitor discovery with a de novo drug design pipeline
Small-molecule drugs are essential for maintaining human health. The objective of this study
is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An …
is to identify a molecule that can inhibit the Factor Xa protein and be easily procured. An …
Bioinformatics Tools for the Analysis of Active Compounds Identified in Ranunculaceae Species
The chemical compounds from extracts of three Ranunculaceae species, Aconitum toxicum
Rchb., Anemone nemorosa L. and Helleborus odorus Waldst. & Kit. ex Willd., respectively …
Rchb., Anemone nemorosa L. and Helleborus odorus Waldst. & Kit. ex Willd., respectively …
Novel 1, 2, 4-triazole-maleamic acid derivatives: synthesis and evaluation as anticancer agents with carbonic anhydrase inhibitory activity
Abstract Hybrid compounds with 1, 2, 4-triazole ring and a hydrazone moiety were designed
and synthesized by amine acylation of uncommon triaminogunidine derivatives using maleic …
and synthesized by amine acylation of uncommon triaminogunidine derivatives using maleic …
Synthesis, molecular modelling and choline esterase enzyme inhibitory activity of novel enaminone derivatives of sulfonamides
The enaminone derivatives of sulfonamides (1–11) were obtained in good yield and high
purity. Choline esterase (ChE) inhibitory activities of the novel compounds against AChE …
purity. Choline esterase (ChE) inhibitory activities of the novel compounds against AChE …
The inhibitory effect of indisulam-coumarin combined therapy on glioblastoma multiforme
FŞ Poyraz, ZY Karagülleoğlu, B Mansuroğlu - Frontiers in Life Sciences … - dergipark.org.tr
Cancer is a disease that occurs due to irregular growth and proliferation of body cells and
can be caused by many factors. One of these factors is carbonic anhydrase 9 (CAIX). While …
can be caused by many factors. One of these factors is carbonic anhydrase 9 (CAIX). While …