Design, synthesis, in vitro bio-evaluation and in silico molecular docking study of benzohydrazide based thiourea analogues

Ghadah Aleid; Muhammad Imran; Hayat Ullah; Muhammad Taha; Javed Khan; Fazal Rahim; Amjad Hussain; Anoud Al-Shammari; Sumayyah Al-Marshedy; Wael Ahmed; Rashid Iqbal; Reda Abdel-Hameed

Results in Chemistry (Oct 2024)

Design, synthesis, in vitro bio-evaluation and in silico molecular docking study of benzohydrazide based thiourea analogues

Ghadah Aleid,
Muhammad Imran,
Hayat Ullah,
Muhammad Taha,
Javed Khan,
Fazal Rahim,
Amjad Hussain,
Anoud Al-Shammari,
Sumayyah Al-Marshedy,
Wael Ahmed,
Rashid Iqbal,
Reda Abdel-Hameed

Affiliations

Ghadah Aleid: Basic Science Departments, Preparatory Year, University of Ha’il, Hail 1560, Saudi Arabia
Muhammad Imran: Depatment of Chemistry, Hazara University, Mansehra -21300, Khyber Pakhtunkhwa, Pakistan
Hayat Ullah: Institute of Chemistry, University of Okara, Okara -56300, Pakistan; Corresponding authors at: Institute of Chemistry, University of Okara, Okara -56300, Pakistan (H. Ullah); and Basic Science Departments, Preparatory Year, University of Ha’il, Hail 1560, Saudi Arabia (R. Abdel-Hameed).
Muhammad Taha: Department of Clinical Pharmacy, Institute for Research and Medical Consultations (IRMC), Imam Abdulrahman Bin Faisal University, P.O. Box 31441, Dammam, Saudi Arabia
Javed Khan: Depatment of Chemistry, Hazara University, Mansehra -21300, Khyber Pakhtunkhwa, Pakistan
Fazal Rahim: Depatment of Chemistry, Hazara University, Mansehra -21300, Khyber Pakhtunkhwa, Pakistan
Amjad Hussain: Institute of Chemistry, University of Okara, Okara -56300, Pakistan
Anoud Al-Shammari: Department of Physics and Chemistry, Northern Border University, Rafha, Saudi Arabia
Sumayyah Al-Marshedy: Biochemistry Department, College of Medicine University of Ha’il, Hail, Saudi Arabia
Wael Ahmed: Petroleum Refining Department, Egyptian Petroleum Research Institute, Nasr City, Cairo, 11727, Egypt
Rashid Iqbal: Department of Agronomy, Faculty of Agriculture and Environment, The Islamia University of Bahawalpur 63100, Pakistan; Department of Life Sciences, Western Caspian University, Baku, Azerbaijan
Reda Abdel-Hameed: Basic Science Departments, Preparatory Year, University of Ha’il, Hail 1560, Saudi Arabia; Chemistry Department, Faculty of Science, Al-Azhar University, Cairo 11884, Egypt; Corresponding authors at: Institute of Chemistry, University of Okara, Okara -56300, Pakistan (H. Ullah); and Basic Science Departments, Preparatory Year, University of Ha’il, Hail 1560, Saudi Arabia (R. Abdel-Hameed).

Journal volume & issue: Vol. 11
p. 101756

Abstract

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A series of new benzohydrazide based thiourea derivatives were synthesized, characterized through different spectroscopic techniques like 1HNMR, 13CNMR and HREI-MS and screened against Bacillus pasteurii (B.P) and Jack bean (J.B) ureases enzymes. All derivatives showed good inhibitory potential ranging from 20.05 ± 0.03 to 39.34 ± 1.05 (against J.B Urease) and 23.54 ± 0.21 to 58.65 ± 0.41 (against B.P Urease) as compared to the standard thiourea (IC50 = 14.02 ± 0.25 and 18.01 ± 0.13 µM, respectively). It was observed that the two scaffold 1 (IC50 = 23.54 ± 0.21 and 20.05 ± 0.03 µM) and 2 (IC50 = 26.20 ± 0.32 and 21.33 ± 0.17 µM) among the series showed good inhibitory potential. The binding interaction of the most potent analogues with the active site of enzyme were examined through the molecular docking study.

Published in Results in Chemistry

ISSN: 2211-7156 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/results-in-chemistry/

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