@article{Abdullahi_Shallangwa_Ali_Uzairu_2019, place={Viçosa/MG, BR}, title={INSILICO MODELLING ON SOME C14-UREA TETRANDRINE COMPOUNDS AS POTENT ANTI-CANCER AGAINST HUMAN ERYTHROLEUKEMIA (HEL) CELL LINE}, volume={5}, url={https://periodicos.ufv.br/jcec/article/view/3850}, DOI={10.18540/jcecvl5iss1pp0063-0078}, abstractNote={<p><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">Insulin modeling was performed on 28 C14-urea tetrandrine compounds as inhibitors of leukemic (HEL) cell lines using Quantitative Structure-Activity Relationship (QSAR) method. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">The structure of the inhibitors was correctly drawn, then geometrically optimized at Density Functional Theory (DFT) level (DFT / B3LYP / 6-31G *) with Spartan 14 V1.1.4. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">Also, molecular descriptors of the inhibitors were calculated with PaDEL calculator, and the results were partitioned into training and test set after data pretreatment. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">The training set was used to generate a model by employing genetic function approximation in choosing best descriptors to form the model. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">The validation parameters of the model include; </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">R ^ 2 (train) at 0.8067, LOF </span></span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">0.037 r ^ 2 (QCV) to 0.6378 R ^ 2 (test) 0.7629 of </span><span style="vertical-align: inherit;">the CRP ^ 2 and  </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">the  </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">0. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">6990 Which have passed the acceptance criteria for a QSAR model worldwide. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">In addition, the model depicted four (4) descriptors, AATS4v, AATS5i, AATSC5i, and GATS5m with positive meanings signifying that increase in these descriptors will positively influence and increase the activity of the inhibitors. </span></span></span><span style="vertical-align: inherit;"><span style="vertical-align: inherit;"><span style="vertical-align: inherit;">This study depicts a route in designing and synthesizing new C14-urea tetrandrine compounds with better inhibitory potentials.</span></span></span></p>}, number={1}, journal={The Journal of Engineering and Exact Sciences}, author={Abdullahi, Mustapha and Shallangwa, Gideon A. and Ali, Tijjani and Uzairu, Adamu}, year={2019}, month={mar.}, pages={0063–0078} }