[HTML][HTML] In-silico activity prediction and docking studies of some flavonol derivatives as anti-prostate cancer agents based on Monte Carlo optimization

F Tajiani, S Ahmadi, S Lotfi, P Kumar, A Almasirad - BMC chemistry, 2023 - Springer
The QSAR models are employed to predict the anti-proliferative activity of 81 derivatives of
flavonol against prostate cancer using the Monte Carlo algorithm based on the index of …

Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies

K Tabti, L Elmchichi, A Sbai, H Maghat… - Molecular …, 2022 - Taylor & Francis
Cancer is one of the greatest challenges that worry the minds of scientists and threatens
human life. Despite the presence of several drugs on the market, their effectiveness remains …

In silico anticancer evaluation, molecular docking and pharmacophore modeling of flavonoids against various cancer targets

JP James, P Kumar, A Kumar, KI Bhat… - Letters in Drug …, 2020 - ingentaconnect.com
Background: Designing and development of molecules for cancer treatment useful and with
no side effects are a big challenge for the researchers in the field of drug discovery. The use …

QSAR, action mechanism and molecular design of flavone and isoflavone derivatives with cytotoxicity against HeLa

SY Liao, JC Chen, L Qian, Y Shen, KC Zheng - European journal of …, 2008 - Elsevier
The quantitative structure–activity relationship (QSAR) of 32 flavone and isoflavone
derivatives with cytotoxicity expressed as pGC50, which is defined as the negative value of …

[HTML][HTML] QSAR, QSTR, and molecular docking studies of the anti-proliferative activity of phenylpiperazine derivatives against DU145 prostate cancer cell lines

FA Ikwu, GA Shallangwa, PA Mamza - Beni-Suef University Journal of …, 2020 - Springer
Background Prostate cancer is the most common non-cutaneous cancer in males and
accounts for about 4% of all cancer-related deaths in males annually. In silico methods …

Multiple QSAR models, pharmacophore pattern and molecular docking analysis for anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime and …

VH Masand, NNE El-Sayed, MU Bambole… - Journal of Molecular …, 2018 - Elsevier
Multiple discrete quantitative structure–activity relationships (QSARs) models were
constructed for the anticancer activity of α, β-unsaturated carbonyl-based compounds, oxime …

3D-QSAR and molecular docking studies on design anti-prostate cancer curcumin analogues

X Meng, L Cui, F Song, M Luan, J Ji… - … -Aided Drug Design, 2020 - ingentaconnect.com
Background: Prostate cancer is one of the most common tumors in the world and the fifth
leading cause of male cancer death. Although the treatment of localized androgen …

[HTML][HTML] The predicted models of anti-colon cancer and anti-hepatoma activities of substituted 4-anilino coumarin derivatives using quantitative structure-activity …

DEK Putri, HD Pranowo, AR Wijaya, N Suryani… - Journal of King Saud …, 2022 - Elsevier
Objectives The objective of this work was to predict anti-colon and anti-hepatoma cancer
activity of newly designed substituted 4-anilino coumarin derivatives using quantitative …

[HTML][HTML] Evaluation of Biological Activities of Twenty Flavones and In Silico Docking Study

M Belaiba, S Aldulaijan, S Messaoudi, M Abedrabba… - Molecules, 2023 - mdpi.com
This work aimed to evaluate the biological activities of 20 flavones (M1 to M20) and discuss
their structure–activity relationships. In vitro assays were established to assess their …

An exploration of the antiproliferative potential of chalcones and dihydropyrazole derivatives in prostate cancer via androgen receptor: combined QSAR, machine …

OE Oyeneyin, BS Obadawo, DS Metibemu… - Physical Chemistry …, 2022 - physchemres.org
In this study, the antiproliferative activities of some chalcones and dihydro pyrazole
derivatives in prostate cancer were investigated via the androgen receptor using the QSAR …