Ligand and structure-based virtual screening approaches in drug discovery: minireview

MN da Rocha, DS de Sousa, FR da Silva Mendes… - Molecular Diversity, 2024 - Springer
The compilation of ligand and structure-based molecular modeling methods has become an
important practice in virtual screening applied to drug discovery. This systematic review …

[HTML][HTML] Design, synthesis, characterization and Antidiabetic evaluation of 3, 5-substituted thiazolidinediones: Evidenced by network pharmacology, Molecular docking …

S Gharge, SG Alegaon, S Jadhav, SD Ranade… - European Journal of …, 2024 - Elsevier
In search of new antidiabetic agents, heterocyclic compounds containing 3, 5-Substituted
thiazolidinedione moieties were synthesized through a concise three-step reaction process …

Design, synthesis and biological evaluation of novel betulinic acid derivatives containing 1, 2, 4-triazole-derived Schiff bases as α-glucosidase inhibitors

Y Zhang, X Yu, J Li, B Liang, J Sun, X Min… - Journal of Molecular …, 2024 - Elsevier
A series of novel betulinic acid (BA) derivatives containing 1, 2, 4-triazole-derived schiff base
have been designed and synthesized as α-glucosidase inhibitors. All the title compounds …

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics investigation for the identification of novel, marine aromatase inhibitors

MA Kotb, IA Abdelmawgood, IM Ibrahim - BMC chemistry, 2024 - Springer
Breast cancer remains a leading cause of mortality among women worldwide. Our current
research focuses on identifying effective therapeutic agents by targeting the human …

Assessment of anti-hyperglycemic and anti-hyperlipidemic effects of thiazolidine-2, 4-dione derivatives in HFD-STZ diabetic animal model

S Fettach, FZ Thari, K Karrouchi, L Benbacer… - Chemico-Biological …, 2024 - Elsevier
Type 2 diabetes mellitus (T2DM) is a chronic endocrine/metabolic disorder characterized by
elevated postprandial and fasting glycemic levels that result in disturbances in primary …

Combined computational and synthetic strategies for the development of potent pyrazolo-pyridine derivatives as anticancer agents

S Ayaz, S Gupta, R Singh, BD Kurmi… - Journal of Molecular …, 2024 - Elsevier
PI3K comprise a group of lipid kinases mainly made up of three classes and have a
particular role in signal transduction. The aberration of class IA PI3K is most frequently …

Identification of novel RANKL inhibitors through in silico analysis

Y Jiang, X Luo, Z Zheng, S Wen, H Gao, C Xu… - Bioorganic …, 2024 - Elsevier
Receptor activator of nuclear factor-κB ligand (RANKL) is considered the principal regulator
of osteoclast differentiation. Therefore, strategies interfering with the RANKL-RANK …

Computational insights into dispiro-oxindolopyrrolizidines as aldose reductase inhibitors: Molecular docking, ADME analysis, molecular dynamic simulation, and MM …

JK Varughese, J Jose, N Ali, AF AlAsmari… - Journal of Molecular …, 2025 - Elsevier
Chronic diabetes problems arise from the activation of aldose reductase (AR), the primary
enzyme of the polyol pathway, under hyperglycemic circumstances. The spirooxindole ring …

Synthesis, single crystal XRD, in vitro evaluation, molecular docking and ADMET studies of cuminaldehyde-thiazolidine-2, 4-dione hybrids as potential α-glucosidase …

A Paul, SS Mishra, A Sarkar, R Bhowmik, A De… - Journal of Molecular …, 2025 - Elsevier
In order to find effective α-glucosidase inhibitors, a series of cuminaldehyde-TZD hybrids
were designed, synthesized and evaluated for their α-glucosidase inhibitory activity by using …

Discovery of novel pyrrolo [2, 3-d] pyrimidine derivatives as anticancer agents: virtual screening and molecular dynamic studies

S Dhiman, S Gupta, SK Kashaw, S Chtita… - SAR and QSAR in …, 2024 - Taylor & Francis
ABSTRACT CDK/Cyclins are dysregulated in several human cancers. Recent studies
showed inhibition of CDK4/6 was responsible for controlling cell cycle progression and …