Design of New Potent Insecticides of Organophosphate Derivatives Based on QSAR Analysis

Design of new potent insecticide compounds of organophosphate derivatives based on QSAR (Quantitative Structure-Activity Relationship) analytical model has been conducted. Organophosphate derivative compounds and their activities were obtained from the literature. Computational modeling of the structure of organophosphate derivative compounds and calculation of their QSAR descriptors have been done by AM1 (Austin Model 1) method. The best QSAR model was selected from the QSAR models that used only electronic descriptors and from those using both electronic and molecular descriptors. The best QSAR model obtained was: Log LD50 = 50.872 - 66.457 qC1 - 65.735 qC6 + 83.115 qO7 (n = 30, r = 0.876, adjusted r2 = 0.741, Fcal/Ftab = 9.636, PRESS = 2.414 x 10-6) The best QSAR model was then used to design in silico new compounds of insecticide of organophosphate derivatives with better activity as compared to the existing synthesized organophosphate derivatives. So far, the most potent insecticide of organophosphate compound that has been successfully synthesized had log LD50 of -5.20, while the new designed compound based on the best QSAR model, i.e.: 4-(diethoxy phosphoryloxy) benzene sulfonic acid, had log LD50 prediction of -7.29. Therefore, the new designed insecticide compound is suggested to be synthesized and tested for its activity in laboratory for further verification

Разработка технологии обессеривания дизельных фракций акватермолизом

В данной работе проводились расчеты энергии диссоциации сернистых соединений дизельных фракций с предварительной оптимизацией, описаны два наиболее вероятных механизма превращения при акватермолизе (гомолитический разрыв и протонирование) на примере метантиола, рассчитаны энтальпия образования радикалов для первой реакции, энергия активации переходного состояния и константа скорости для второй реакции, разработана технологическая схема обессеривания дизельного топлива посредством акватермолиза, выполнено проектирование реактора и проведена оптимизация технологического режима.In this work, the dissociation energy of sulfur compounds of diesel fractions with preliminary optimization was calculated, two most probable mechanisms of chemical transformation during aquathermolysis (homolytic cleavage and proton catalyzed cleavage) were described using the example of methanethiol, the enthalpy of radical formation for the first reaction, the activation energy of the transition state and the rate constant for the second reaction were calculated, a process flow diagram for desulfurization of diesel fuel by aquathermolysis was developed, the reactor was designed and the process parameters was optimized