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Computational modeling, ligand-based drug design, drug-likeness and ADMET properties studies of series of chromen-2-ones analogues as anti-cancer agents

Authors: Abdullahi, Sagiru Hamza; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello (2022)

Four QSAR models were developed from the training set data using genetic function algorithm (GFA) coupled with multi linear regression (MLR), and their expressions are presented below:Model 1 Y = 0.342327907 * apol + 0.002006877 * ATSC8m + 0.021947183 * ATSC7s − 2.110146447 * SM1_Dzm − 0.027702443 * SpAbs_Dzs + 0.122940438 * ZMIC4 − 9.882891756. Model 2 Y = 0.333966562 * apol + 0.001909583 * ATSC8m + 0.019049122 * ATSC7s − 2.079324191 * SM1_DzZ − 0.027112784 * SpAbs_Dzs + 0.119956742 * ZMIC4 − 9.456381109. Model 3 Y = 0.342932868 * apol + 0.002004154 * ATSC8m + 0.021734174 * ATSC7s − 2.067273713 * SM1_Dzm − 0.027821824 * SpAD_Dzs + 0.122642435 * ZMIC4 − 9.889860694. Model 4 Y = 0.334437304 * apol + 0.001906343 * ATSC8m + 0.018877487 * ATSC7s − 2.033875692 * SM1_DzZ − 0...

QSAR, molecular docking, and design of novel 4-(N,N-diarylmethyl amines) Furan-2(5H)-one derivatives as insecticides against Aphis craccivora

Authors: Isyaku, Yusuf; Advisor: -; Participants: Uzairu, Adamu; Uba, Sani; Ibrahim, Muhammad Tukur; Umar, Abdullahi Bello (2020)

A computational study was carried out on a series of twenty compounds of novel 4-(N,N-diarylmethylamines) furan-2(5H)-one derivatives against Aphis craccivora insect. Optimization of the compounds was performed with the aid of Spartan 14 software using DFT/B3LYP/6-31G** quantum mechanical method. Using PaDel descriptor software to calculate the descriptors, Generic Function Approximation (GFA) was employed to generate the model. Model 1 found to be the optimal out of four models generated which has the following statistical parameters; R2 = 0.871489, R2adj = 0.83644, cross-validated R2 = 0.790821, and external R2 = 0.550768. Molecular docking study occurred between the compounds and the complex crystal structure of the acetylcholine (protein AChBP) (PDB CODE 2zju) in which compound ...

In-silico activity prediction, structure-based drug design, molecular docking and pharmacokinetic studies of selected quinazoline derivatives for their antiproliferative activity against triple negative breast cancer (MDA-MB231) cell line

Authors: Abdullahi, Sagiru Hamza; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani; Umar, Abdullahi Bello (2022)

In this research work Genetic function algorithm was employed to generate the QSAR models due to its ability to produce a vast population of model instead of just a single model. Four models were generated from the model building set and the first one was chosen because of its statistical significance.

Salicylic acid derivatives as potential α-glucosidase inhibitors: drug design, molecular docking and pharmacokinetic studies

Authors: Aminu, Khalifa Sunusi; Advisor: -; Participants: Uzairu, Adamu; Umar, Abdullahi Bello; Ibrahim, Muhammad Tukur (2022)

The experimental activities of the datasets were normalized to pIC50. Also, the predicted pIC50(s) of the compounds was determined (Table 1). The differences between the experimental and predicted activities of the compounds (residual values) were further calculated (Table 1).

Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

Authors: Umar, Abdullahi Bello; Advisor: -; Participants: Uzairu, Adamu; Shallangwa, Gideon Adamu; Uba, Sani (2020)

The docking result demonstrates that compound 28 best inhibits V600E-BRAF when compared with other compounds within the dataset. This compound was used as a template in designing novel anticancer compounds by attaching some favorable substituents. The docking results of the designed compounds revealed a good MolDock score (< − 90), which showed that all the compounds can efficiently bind with the active sites of the target, out of which two analogous (N1 and N3) were considered optimal that outperformed vemurafenib, the FDA-approved V600E-BRAF inhibitor. Furthermore, these compounds passed the drug-likeness criteria (Lipinski’s rule) successfully and were found to be orally bioavailable. Also, the designed compounds were found to have good pharmacokinetics absorption, distribution, ...

Chemo-informatics activity prediction, ligand based drug design, Molecular docking and pharmacokinetics studies of some series of 4, 6-diaryl-2-pyrimidinamine derivatives as anti-cancer agents

Authors: Abdullahi, Sagiru Hamza; Advisor: -; Participants: Uzairu, Adamu; Ibrahim, Muhammad Tukur; Umar, Abdullahi Bello (2021)

The first model was selected as the best because of its fitness statistically with the following assessment parameters: R2train = 0.832, R2adj = 0.79, R2ext = 0.62, Q2 = 0.68, and LOF = 0.14509. Compound 11 was selected as a template to design new powerful compounds based on its low residual and high pIC50 values. Majority of the designed compounds has predicted pIC50 greater than that of the lead compound and the standard drug (Sunitinib) used as reference. Molecular docking studies results of the designed compounds revealed that they have higher docking scores than the template and the reference drug (Sunitinib) and are found to bind to the VEGFR-2 receptor in a similar manner to the reference drug. Pharmacokinetics and ADMET properties revealed that the designed compounds passed ...

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