[HTML][HTML] A guide to in silico drug design

Y Chang, BA Hawkins, JJ Du, PW Groundwater… - Pharmaceutics, 2023 - mdpi.com
The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Pharmacophore modeling in drug discovery: methodology and current status

MT Muhammed, E Akı-yalcın - Journal of the Turkish Chemical …, 2021 - dergipark.org.tr
A pharmacophore describes the framework of molecular features that are vital for the
biological activity of a compound. Pharmacophore models are built by using the structural …

Bioconcentration and developmental neurotoxicity of novel brominated flame retardants, hexabromobenzene and pentabromobenzene in zebrafish

X Chen, W Guo, L Lei, Y Guo, L Yang, J Han… - Environmental …, 2021 - Elsevier
The flame retardants hexabromobenzene (HBB) and pentabromobenzene (PBB) have been
extensively used and become ubiquitous pollutants in the aquatic environment and biota …

Integrated Studies on Male Reproductive Toxicity of Bis(2-ethylhexyl)-tetrabromophthalate: in Silico, in Vitro, ex Vivo, and in Vivo

K Fu, J Hua, Y Zhang, M Du, J Han, N Li… - Environmental …, 2023 - ACS Publications
Bis (2-ethylhexyl) tetrabromophthalate (TBPH) has been widely detected in the environment
and organisms; thus, its toxic effects on male reproduction were systematically studied. First …

Influence of the pKa value on the antioxidant activity of licorice flavonoids under solvent‐mediated effects

Y Hu, Z Wang, C Shen, CP Jiang, Z Zhu… - Archiv der …, 2023 - Wiley Online Library
Licorice flavonoids (LCFs) have been widely used in food care and medical treatment due to
their significant antioxidant activities. However, the molecular mechanism of their antioxidant …

Bis (2-ethylhexyl)-2, 3, 4, 5-tetrabromophthalate affects lipid metabolism in zebrafish larvae via DNA methylation modification

W Guo, J Han, S Wu, X Shi, Q Wang… - … Science & Technology, 2019 - ACS Publications
Bis (2-ethylhexyl)-2, 3, 4, 5-tetrabromophthalate (TBPH) is a ubiquitous environmental
contaminant, but its toxicity is not fully understood. Accordingly, we investigated the effects of …

New evidence for neurobehavioral toxicity of deltamethrin at environmentally relevant levels in zebrafish

L Lei, B Zhu, K Qiao, Y Zhou, X Chen, J Men… - Science of the Total …, 2022 - Elsevier
Deltamethrin, a widely used type II pyrethroid insecticide, was reported with neurotoxicity to
aquatic organisms, such as fish. However, the effects and potential mechanisms on the …

Investigative on the molecular mechanism of licorice flavonoids anti-melanoma by network pharmacology, 3D/2D-QSAR, molecular docking, and molecular dynamics …

Y Hu, Y Wu, CP Jiang, Z Wang, C Shen, Z Zhu… - Frontiers in …, 2022 - frontiersin.org
Licorice flavonoids (LCFs) are natural flavonoids isolated from Glycyrrhiza which are known
to have anti-melanoma activities in vitro. However, the molecular mechanism of LCF anti …

Homology modelling, vHTS, pharmacophore, molecular docking and molecular dynamics studies for the identification of natural compound-derived inhibitor of MRP3 …

F Olawale, O Iwaloye, K Olofinsan, OM Ogunyemi… - Chemical Papers, 2022 - Springer
The pivotal role of MRP3 protein in acute leukaemia and the efficacy of natural compounds
in cancer treatment have necessitated the current study to identify novel MRP3 inhibitors …

Discovery of new pyridine heterocyclic hybrids; design, synthesis, dynamic simulations, and in vitro and in vivo breast cancer biological assays

MM Abdelshaheed, HI El Subbagh, MA Tantawy… - RSC …, 2023 - pubs.rsc.org
Pyridine is a nitrogen bearing heterocyclic scaffold that shows a wide range of biological
activities. The pyridine nucleus has become an interesting target for medicinal chemistry …