Design and ADMET Study of New Theoretical Molecules of Thiourea Derivatives with Potential Anticancer Activities of the Breast of the MCF-7 Strain
Siriki DOUMBIA
Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast.
Niameke Jea Baptiste KANGAH
Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast.
Georges Stephane DEMBELE *
Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast and Ivorian Disease Modeling Research Group (GIR2M), Nangui Abrogoua University, Abidjan, Ivory Coast.
Nanou Tieba TUO
Department of Training and Research in Chemical and Agro-Food Engineering, Félix Houphouet Boigny National Polytechnic Institute of Yamoussoukro, Ivory Coast.
Charles Guillaume KODJO
Laboratory of Thermodynamics and Physico-Chemistry of the Environment, Nangui Abrogoua University, Abidjan, Ivory Coast.
*Author to whom correspondence should be addressed.
Abstract
The objective of this work is to design in silico new thiourea derivatives with improved potential anticancer activities of the breast of the MCF-7 strain. Fifty (50) new molecules were generated. All the generated compounds belong to the applicability domain of the model. Only three (3) compounds have values of anticancer activity of the breast higher than that of the most active basic molecule and can be formed spontaneously. But only two (2) molecules respect the Lipinski rules. The study of absorption, distribution, metabolism, excretion and toxicity (ADMET) parameters showed that these two (2) new thiourea derivative compounds have a good pharmacokinetic profile, therefore can be administered orally and used as drugs in the treatment of breast cancer.
Keywords: Breast cancer, thiourea derivatives, Lipinski's rules, area of applicability, ADMET