Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level

eng Science and Education Publishing Journal of Materials Physics and Chemistry 2333-4444 2021-09-28 9 2 56 62 10.12691/jmpc-9-2-3 JMPC2021923 article Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level Fandia Konate 1 Fatogoma Diarrrassouba 1 Georges St��phane Dembele 1997sageme@gmail.com 1 2 Mamadou Guy-Richard Kon�� 2 2 Bibata Konat�� 2 2 Nanou Ti��ba Tuo 2 Nahoss�� Ziao 2 2 Laboratoire de Thermodynamique et Physico-Chimie du Milieu, UFR SFA, UNIVERSITE NANGUI ABROGOUA 02 BP 801 Abidjan 02, C?te-d��Ivoire To investigate the relationship between antimalarial activity and molecular structures, a QSAR study is applied to a set of 19 Dihydrothiophenone compounds. This study is performed using the linear multiple regression (MLR) method. Calculations at the HF/6-31G (d, p) level of theory have been performed to obtain structure information. The molecular descriptors used are: carbonyl group vibrational frequency (?(C=O)), nitrogen-hydrogen vibrational frequency(?(NH)), entropy of formation (��fS) and lowest occupied energy(Elumo). The obtained model gives statistically significant results and shows good predictability: R2 = 0.925, S = 0.230 et F = 22.257. Internal and external validation parameters (Q2loo =0.934et Q2ext=0.748) reveal that the established model performs well in predicting the antimalarial activity of the investigated series of molecules Vibrational frequency of the carbonyl group (?(C=O)), is the priority descriptor in predicting the antimalarial activity of the investigated series of molecules. The acceptance criteria of Eriksson et al. used for the test set are verified. http://pubs.sciepub.com/jmpc/9/2/3/jmpc-9-2-3.pdf antimalarial activity quantum chemistry Dihydrothiophenone QSAR MLR