Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular …
S El Rhabori, M Alaqarbeh, YEL Allouche… - Journal of Molecular …, 2024 - Elsevier
Breast cancer is a crucial global health issue, representing the most frequent cancer and a
major cause of cancer-related mortality of women. The difficulty of treating this disease is …
major cause of cancer-related mortality of women. The difficulty of treating this disease is …
Efficient synthesis and molecular docking analysis of quinazoline and azole hybrid derivatives as promising agents for anti-cancer and anti-tuberculosis activities
Molecular docking is a computational method based on bioinformatics that simulates the
interaction dynamics of molecules such as ligands and receptors, predicting their binding …
interaction dynamics of molecules such as ligands and receptors, predicting their binding …
Molecular docking, QSAR, and simulation analyses of EGFR-targeting phytochemicals in non-small cell lung cancer
Non-small cell lung carcinoma (NSCLC) is one of the prominent categories of cancer
worldwide. It is primarily linked to mutations in the EGFR kinase domain, leading to being …
worldwide. It is primarily linked to mutations in the EGFR kinase domain, leading to being …
[HTML][HTML] Pharmacophore, QSAR, molecular docking, molecular dynamics and ADMET study of trisubstituted benzimidazole derivatives as potent anti-tubercular agents
The objective of this study was to develop and verify a QSAR model for predicting the
antitubercular effects of trisubstituted benzimidazole derivatives. For this study, 50 …
antitubercular effects of trisubstituted benzimidazole derivatives. For this study, 50 …
ResisenseNet hybrid neural network model for predicting drug sensitivity and repurposing in breast Cancer
A Karampuri, BK Jakkula, S Perugu - Scientific Reports, 2024 - nature.com
Breast cancer remains a leading cause of mortality among women worldwide, with drug
resistance driven by transcription factors and mutations posing significant challenges. To …
resistance driven by transcription factors and mutations posing significant challenges. To …
Ex-vivo antioxidant, enzyme inhibitory properties and computational analysis unveil the molecular mechanism of cardiac and penile phosphodiesterase-5 inhibition by …
The study uses in-vitro antioxidant, ex-vivo enzyme kinetics and in-silico approach using
standard protocols to understand their inhibitory mechanism better. The study revealed that …
standard protocols to understand their inhibitory mechanism better. The study revealed that …
Bioactivity of benzophenazine enaminone derivatives as inhibitors of ERK2 based on molecular docking and dynamics simulation studies
A Olyaei, M Shalbafan, M Sadeghpour - New Journal of Chemistry, 2024 - pubs.rsc.org
Molecular docking is a commonly employed technique in structure-based drug design that
generates the binding pose and affinity between ligands and targets. In the present study …
generates the binding pose and affinity between ligands and targets. In the present study …
Synthesis, crystal structure, DFT calculations, detection limit, solvent effect on nonlinear optical properties, and molecular docking of new Schiff-base Cu (II) complex
MM Islam, MS Hossain, S Rahman, AN Alodhay… - Journal of Molecular …, 2025 - Elsevier
A new Schiff base ligand (E)-2-[(4-octyloxyphenylimino) methyl] phenol (L) and its Cu (II)
complex (CuL 2) were successfully synthesized and characterized by different instrumental …
complex (CuL 2) were successfully synthesized and characterized by different instrumental …
Functionalization of ZIF-8 Nanoparticles for Efficient Delivery of 4-Aminoantipyrine and Apoptosis Induction in Breast Cancer Cells
In the current study, a bioactive molecule 4-aminoantipyrine (4AAP) was enfolded with a
metal oxide framework known as the Zeolite imidazole framework (ZIF-8) for efficient drug …
metal oxide framework known as the Zeolite imidazole framework (ZIF-8) for efficient drug …
Gliotoxin triggers cell death through multifaceted targeting of cancer-inducing genes in breast cancer therapy
SS Nambiar, SS Ghosh, GK Saini - Computational Biology and Chemistry, 2024 - Elsevier
Fungal secondary metabolites have a long history of contributing to pharmaceuticals,
notably in the development of antibiotics and immunosuppressants. Harnessing their potent …
notably in the development of antibiotics and immunosuppressants. Harnessing their potent …