Prediction of chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell by Monte Carlo method

Ahmadi, Shahin; Mardinia, Fariba; Azimi, Neda; Qomi, Mahnaz; Balali, Ebrahim

doi:10.1016/j.molstruc.2018.12.089

Cited by 37 publications

(13 citation statements)

References 41 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Method 1 is a one-variable model calculated with the Monte Carlo technique [61][62][63][64] for hybrid optimal descriptors, which are calculated by simplified molecular input-line entry system (SMILES) [65], together with a molecular graph [66][67][68][69][70][71]:…”

Section: The First Weirdness Of Qspr/qsarmentioning

confidence: 99%

QSPR/QSAR: State-of-Art, Weirdness, the Future

Toropov

Toropova

2020

Molecules

View full text Add to dashboard Cite

Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for epistemological processes in natural sciences is discussed. Some weirdness of QSPR/QSAR state-of-art is listed. There are some contradictions in the research results in this area. Sometimes, these should be classified as paradoxes or weirdness. These points are often ignored. Here, these are listed and briefly commented. In addition, hypotheses on the future evolution of the QSPR/QSAR theory and practice are suggested. In particular, the possibility of extending of the QSPR/QSAR problematic by searching for the “statistical similarity” of different endpoints is suggested and illustrated by an example for relatively “distanced each from other” endpoints, namely (i) mutagenicity, (ii) anticancer activity, and (iii) blood–brain barrier.

show abstract

Section: The First Weirdness Of Qspr/qsarmentioning

confidence: 99%

QSPR/QSAR: State-of-Art, Weirdness, the Future

Toropov

Toropova

2020

Molecules

View full text Add to dashboard Cite

show abstract

“…The CORAL (CORrelation And Logic) programme (available at http://www.insilico.eu/coral) has been recommended as a tool for doing QSPR analysis on a variety of endpoints. [14][15][16][17][18][19] The simplied molecular input line-entry system (SMILES) notations of the chemical structures are used to compute the descriptor correlation weight (DCW) in the CORAL soware using Monte Carlo optimization. [20][21][22][23] In recent times, many publications utilized the 'index of ideality of correlation (IIC)' as a unique criterion to construct the best predictive QSPR models.…”

Section: Introductionmentioning

confidence: 99%

The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors

2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Chalcones as 1,3-diaryl-2-propene-1-ones with the enone system between two aromatic rings possess a wide range of biological activities such as antibacterial, antioxidative, anticancer, antileishmanial, antiulcer, antiangiogenic, antiviral, immunosuppressive and anti-inflammatory activities [9][10][11] . More particularly, a number of synthetic and natural chalcones exhibited the potent anticancer activity against many cancer cell lines 12,13 .…”

Section: Introductionmentioning

confidence: 99%

Discovery of orally active chalcones as histone lysine specific demethylase 1 inhibitors for the treatment of leukaemia

Sun

Zhou

et al. 2020

Journal of Enzyme Inhibition and Medicinal Chemistry

View full text Add to dashboard Cite

Histone lysine specific demethylase 1 (LSD1) has emerged as an attractive molecule target for the discovery of potently anticancer drugs to treat leukaemia. In this study, a series of novel chalcone derivatives were designed, synthesised and evaluated for their inhibitory activities against LSD1 in vitro . Among all these compounds, D6 displayed the best LSD1 inhibitory activity with an IC 50 value of 0.14 μM. In the cellular level, compound D6 can induce the accumulation of H3K9me1/2 and inhibit cell proliferation by inactivating LSD1. It exhibited the potent antiproliferative activity with IC 50 values of 1.10 μM, 3.64 μM, 3.85 μM, 1.87 μM, 0.87 μM and 2.73 μM against HAL-01, KE-37, P30-OHK, SUP-B15, MOLT-4 and LC4-1 cells, respectively. Importantly, compound D6 significantly suppressed MOLT-4 xenograft tumour growth in vivo , indicating its great potential as an orally bioavailable candidate for leukaemia therapy.

show abstract

Prediction of chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell by Monte Carlo method

Cited by 37 publications

References 41 publications

QSPR/QSAR: State-of-Art, Weirdness, the Future

QSPR/QSAR: State-of-Art, Weirdness, the Future

The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors

Discovery of orally active chalcones as histone lysine specific demethylase 1 inhibitors for the treatment of leukaemia

Contact Info

Product

Resources

About