International Research Journal of Innovations in Engineering and Technology - IRJIET International Open Access, Monthly, Peer Reviewed, Reputed Journal ISSN (online): 2581-3048

Impact Factor (2025): 6.9

DOI Prefix: 10.47001/IRJIET

QSAR, Molecular Docking Studies and Pharmacokinetics Properties Prediction of some Thiosemicarbazone Derivatives containing Indole Fragments Targeting Prostate Cancer Cell

Abstract

Purpose: Prostate cancer afflicts thousands of men around the world. This condition is the most common in men among all cancer diagnoses, and it ranks second in terms of fatality after lung cancer. Six out of ten males in the 65-year-old age group have been diagnosed with prostate cancer, making it a common malignancy among this age group and accounting for about 80% of all reported instances of prostate cancer.

Method: Quantitative structure-activity relationship (QSAR) techniques was utilized to construct five models on (24) prostate cancer PC3 cell line therapeutic agents.

Result: Among the five models built, model one was the best because of its statistical fitness of (R2) = 0.9882, (R2adj) = 0.9828, (SEE) = 0.0488, (MEA) = 0.0258 and (CCC) = 0.9235 and based on docking results, the top ranking compounds with high docking scores at the range of (-7.7 to -8.2kcal/mol) respectively. Furthermore, none of the top ranking compounds was found to violate any of the five filters in the study, therefore, displaying good pharmacokinetics and drug- likeness properties.

Conclusion: Three top ranking compounds were identified using molecular docking virtual screening and compound 12 was recognized to have the most excellent docking score of (-8.2 kcal/mol). Also, the most common type of interaction among the chosen ligands is hydrogen bond interaction, electrostatic and hydrophobic interaction.

Country : Nigeria

1 Abdulrahman Ibrahim Kubo2 Ibrahim Birma Bwatanglang

  1. Department of Pure and Applied Chemistry, Adamawa State University, Mubi, Nigeria
  2. Department of Pure and Applied Chemistry, Adamawa State University, Mubi, Nigeria

IRJIET, Volume 8, Issue 8, August 2024 pp. 156-166

doi.org/10.47001/IRJIET/2024.808017

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