Modeling of a Series of Dihydropyrazole Derivatives with Antiproliferative Activity by Quantum Chemical Methods

Abstract

Cancer is any disease characterised by the rapid proliferation of abnormal cells in normal body tissue. Recent years have been marked by an increase in the number of cases of cancer, particularly that of the prostate. Cancer can affect any part of the body. Despite the efforts made in the fight against cancer in recent years, the objectives set by the WHO and the various supervisory centers in the countries have not been achieved, because the technical strategy for the fight against cancer in no way guarantees a cure without risk of relapse for patients in general, regardless of the continent. Today, we can offer models of molecules for therapeutic purposes using quantum chemical methods such as molecular modeling to predict better activity or by designing new molecules that are more active than existing ones. To this end, our work consists in setting up a mathematical model between the potential of the inhibitory concentration (pIC50) and the descriptors such as the frequency of vibration υ(N-N), the angle of valence α(N-N-C) and the standard entropy of formation (ΔfS0). This model is confirmed by very good indicators displaying the following values (R2= 0.9108; S= 0.1044; F=20.425) for the MLR model and (R2=0.920; S=0.1393; F=92.823) for the MNLR model. Moreover, these models allowed us to conclude that the vibration frequency υ(N-N) is the priority descriptor in the prediction of the antiproliferative activities of dihydropyrazole derivatives.