Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE …

HO Rasul, BK Aziz, DD Ghafour, A Kivrak - Molecular Diversity, 2023 - Springer
One of the most common malignancies diagnosed and the leading cause of death for cancer-
stricken women globally is breast cancer. The molecular subtype affects therapy options …

Structure-based drug design, molecular dynamics simulation, ADMET, and quantum chemical studies of some thiazolinones targeting influenza neuraminidase

M Abdullahi, A Uzairu, GA Shallangwa… - Journal of …, 2023 - Taylor & Francis
The genetic mutability of the influenza virus leads to the existence of drug-resistant strains
which is dangerous, particularly with the lingering coronavirus disease (COVID-19). This …

Exploring the therapeutic potential of SGLT2 inhibitors in cancer treatment: integrating in silico and in vitro investigations

P Mohite, DK Lokwani, NS Sakle - Naunyn-Schmiedeberg's Archives of …, 2024 - Springer
The present study aimed to investigate the anti-cancer mechanism of canagliflozin (CANA)
and dapagliflozin (DAPA), sodium-glucose co-transporter-2 (SGLT2) inhibitors, using in …

[HTML][HTML] In-silico DFT studies and molecular docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential …

K Kaavin, D Naresh, MR Yogeshkumar… - Chemical Physics …, 2024 - Elsevier
We present here the design, Density Functional Theory (DFT) and Molecular Docking
studies of Benzimidazo Methoxy Quinoline-2-one (BMQ) ligand-coordinated transition metal …

Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners

HO Rasul, DD Ghafour, BK Aziz, BA Hassan… - Applied Biochemistry …, 2024 - Springer
The drug development process is a critical challenge in the pharmaceutical industry due to
its time-consuming nature and the need to discover new drug potentials to address various …

Utilization of artificial intelligence algorithms for advanced cancer detection in the healthcare domain

MG Hariharan, S Saranya, P Velavan… - … in Clinical Medicine, 2024 - igi-global.com
AI has become a valuable tool for early disease identification and diagnosis, especially
during pandemics. Artificial intelligence is used to construct advanced healthcare systems …

In silico identification and in vitro validation of alpha-hederin as a potent inhibitor of Wnt/β-catenin signaling pathway in breast cancer stem cells

TP Saliu, NN Seneviratne, M Faizan… - In Silico …, 2024 - Springer
Cancer stem cells (CSCs) play a vital role in metastasis, recurrence and chemoresistance in
breast cancer. β-catenin, which is a frequently over activated protein in CSCs, binds to T-cell …

Structure-based multitargeted docking screening, pharmacokinetics, DFT, and dynamics simulation studies reveal mitoglitazone as a potent inhibitor of cellular …

AS Binshaya, OS Alkahtani, FM Aldakheel, A Hjazi… - Medical Oncology, 2024 - Springer
Lung cancer is a disease in which lung cells grow abnormally and uncontrollably, and the
cause of it is direct smoking, secondhand smoke, radon, asbestos, and certain chemicals …

Design anticancer potential of Zn (II) isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic …

R Irfandi, I Raya, A Ahmad, A Fudholi, Riswandi… - Molecular Diversity, 2023 - Springer
Cisplatin is a cancer medication widely used today, but it still poses some problems due to
its toxic properties in the body. To overcome this issue, a new complex has been developed …

Exploring compound suitability and employing DFT calculations, molecular docking, and dynamics simulation to investigate potent compounds from podophyllum …

S Mande, L Repudi, S Goswami, PK Nallasivan… - Bulletin of the National …, 2024 - Springer
Background Breast cancer, one of the most often diagnosed malignancies worldwide,
continues to take countless women's lives. Its treatment usually involves targeting the human …