Molecular dynamics simulation, free energy landscape and binding free energy computations in exploration the anti-invasive activity of amygdalin against metastasis

K Al-Khafaji, TT Tok - Computer Methods and Programs in Biomedicine, 2020 - Elsevier
Background and objective Historically, amygdalin has been used as alternative medicine or
in vitro and in vivo studies, but no single study exists which discusses the structural …

Amygdalin as multi-target anticancer drug against targets of cell division cycle: Double docking and molecular dynamics simulation

K Al-Khafaji, T Taskin Tok - Journal of Biomolecular Structure and …, 2021 - Taylor & Francis
Cell-division protein kinases (CDKs) are gorgeous examples of targets for the helpful
treatment of cancer by using multi-target inhibitors. Specifically, targeting cell-division …

In vitro and in silico anticancer activity of amygdalin on the SK-BR-3 human breast cancer cell line

B Moradipoodeh, M Jamalan, M Zeinali… - Molecular Biology …, 2019 - Springer
In spite of several studies that have shown the cytotoxic effects of amygdalin on the different
cancer cell lines, however, the chemopreventive potential of amygdalin on the breast cancer …

Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach

S Rathod, K Shinde, J Porlekar, P Choudhari… - ACS …, 2022 - ACS Publications
Over the centuries, cancer has been considered one of the significant health threats. It holds
the position in the list of deadliest diseases over the globe. In women, breast cancer is the …

[HTML][HTML] Characterization of fenugreek and its natural compounds targeting AKT-1 protein in cancer: Pharmacophore, virtual screening, and MD simulation techniques

HM Ahmad, M Abrar, O Izhar, I Zafar, MA Rather… - Journal of King Saud …, 2022 - Elsevier
Objective Cancer is the second biggest cause of death in humans. Rapid advancements in
clinical bioinformatics and high-throughput proteomics technology are essential tools and …

Molecular Docking and Simulation-Binding Analysis of Plant Phytochemicals with the Hepatocellular Carcinoma Targets Epidermal Growth Factor Receptor and …

G Mustafa, S Younas, HS Mahrosh, MF Albeshr… - Molecules, 2023 - mdpi.com
Among primary liver cancers, hepatocellular carcinoma (HCC) is one of the most common
forms and it has been categorized as the joint-fourth largest reason of cancer-related deaths …

Insights into molecular docking and dynamics to reveal therapeutic potential of natural compounds against P53 protein

BA Malla, A Ali, I Maqbool, NA Dar… - Journal of …, 2023 - Taylor & Francis
P53 is eminent tumour suppressor protein that plays a prominent role in cell cycle arrest,
DNA repair, senescence, differentiation and initiation of apoptosis. P53 is an attractive drug …

Cytotoxic Activity, Anti-Migration and In Silico Study of Black Ginger (Kaempferia parviflora) Extract against Breast Cancer Cell

I Hairunisa, MFA Bakar, M Da'i, FIA Bakar, ES Syamsul - Cancers, 2023 - mdpi.com
Simple Summary Breast cancer that has metastasized to other parts of the body still has a
high incidence and mortality rate. Furthermore, treating metastatic breast cancer remains a …

Exploration of binding mechanism of triclosan towards cancer markers using molecular docking and molecular dynamics

P Bhardwaj, GP Biswas, N Mahata, S Ghanta, B Bhunia - Chemosphere, 2022 - Elsevier
Abstract The molecule 5-chloro-2-(2, 4-dichlorophenoxy) phenol is well-known as Triclosan
(TCS), which is also a potential endocrine disrupting synthetic chemical. TCS exposure has …

Tracing the pathways and mechanisms involved in the anti-breast cancer activity of glycyrrhizin using bioinformatics tools and computational methods

A Poustforoosh, S Faramarz… - Journal of …, 2024 - Taylor & Francis
A complete investigation to understand the pathways that could be affected by glycyrrhizin
(licorice), as anti-breast cancer (BC) agent, has not been performed to date. This study aims …