QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE

Ibrahim Tijjani Ibrahim; Adamu Uzairu; Balarabe Sagagi

doi:10.18540/jcecvl5iss5pp0482-0493

Autores

Ibrahim Tijjani Ibrahim Department of Chemistry, Kano University of Science and Technology, Wudil Kano, Nigeria https://orcid.org/0000-0003-4692-069X
Adamu Uzairu Department of Chemistry, Ahmadu Bello University Zaria, Kaduna, Nigeria
Balarabe Sagagi Department of Chemistry, Kano University of Science and Technology, Wudil Kano, Nigeria

DOI:

https://doi.org/10.18540/jcecvl5iss5pp0482-0493

Palavras-chave:

QSAR, Molecular Docking, DFT, GFA, Ulcer, 1E9Y hydrolase

Resumo

In order to develop quantitative structure-activity relationship (QSAR), for predicting antiulcer activity of hydroxamic acid analogues use as dataset and their antiulcer activity were obtained from the literature. Density Functional Theory (DFT) using B3LYP/6-31G* quantum chemical calculation method was used to find the optimized geometry of the studied compounds. Eight types of molecular descriptors were used to find out the relation between antipeptic ulcer (APU) activity and structural properties. Relevant molecular descriptors were selected by Genetic Function Algorithms (GFA). The best model obtained was given a distinct validated, good and robust statistical parameters which include; square correlation coefficient R² value of (0.9989), adjusted determination coefficient, R²adj value of (0.9984), Leave one out cross validation determination coefficient Q² value of (0.9948) and external validation as predicted determination coefficient R² value of(0.8409). Molecular docking analysis find out that, the best lead-compound with the higher negative value score of (-8.5 kcal/mol) were formed hydrophobic interaction and H-bonding with amino acid residue between the inhibitors compounds with their respective receptor.

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Biografia do Autor

Ibrahim Tijjani Ibrahim, Department of Chemistry, Kano University of Science and Technology, Wudil Kano, Nigeria

Kano State Drugs and Medical Consumables Supply Agency Scientist officer II

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