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All Journal Science and Technology Indonesia Indonesian Journal of Chemistry
Hussein, Kawkab Ali
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Environmental Science Materials Science & Nanotechnology Physics

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Novel Benzothiazole Derivatives: Synthesis, Anticancer Activity, Density Function Theory (DFT) Study, and ADMET Prediction Abbas, Layla Jasim; Hussein, Kawkab Ali
Indonesian Journal of Chemistry Vol 24, No 5 (2024)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.95838

Abstract

Benzothiazole is an amazing small molecule involved in many applications in industrial and pharmaceutical industries to prepare many candidate compounds as effective drugs. In this study, we presented some derivatives of this compound that were prepared easily and quickly with the help of microwaves to minimize time, energy, and finances. The compounds’ cytotoxicity against the two cell lines SK-GT-4 and AMGM5 was examined. The cytotoxic effect of each compound at different concentrations was measured using the MTT assay. Compounds exhibited no potent cytotoxic effects toward the SK-GT-4 cell line. Compounds B1 and B2 had a high IC50 value and good growth inhibition activity against the AMGM5 cell line. According to in silico absorption, distribution, metabolism, and excretion analysis (ADME) prediction studies, the compounds B1, B2, and B3 met Lipinski and were drug-like in most physicochemical parameters. Despite some violations, generally favorable pharmacokinetic properties. It is also assumed that it can potentially become a drug candidate in the future. Various electronic parameters were examined using DFT/WB97XD/6-31++G(d,p), and studies were conducted to support the experimental findings. To estimate the binding modes of compounds B1 and B5, we also performed in silico molecular docking studies.
Anticancer Activity of Trisubstituted Pyrazoline Derivatives: Synthesis, Characterisation, and Computational Studies Mazal, Sabah Motrud; Al Shuhaib, Zainab; Alharis, Raed Awad; Hussein, Kawkab Ali; Ismail, Sadiq Muhammad Hassan
Science and Technology Indonesia Vol. 11 No. 2 (2026): April
Publisher : Research Center of Inorganic Materials and Coordination Complexes, FMIPA Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26554/sti.2026.11.2.661-676

Abstract

The search for new anticancer drugs that target apoptotic and autoimmune pathways is essential, as these pathways are crucial for maintaining cellular homeostasis and destroying cancer cells. In this study, eight trisubstituted pyrazoline derivatives (2a-d and 3e-h) were synthesised through a cyclocondensation reaction of chalcones with hydrazide derivatives (hydrazine hydrate and phenyl hydrazide). These derivatives were characterised using EI-MS, ¹H NMR, ¹³C NMR (both 1D and 2D), and ¹⁹F NMR spectra. Their cytotoxic activity against the MCF-7 tumour cell line was tested with the MTT assay. The results showed that compounds 2a-d had the most potent inhibitory effect on MCF-7 cell growth, with IC50 values of 19.46, 29.45, 44.15, and 26.37 µg/mL after 24 hours of exposure. Among them, compound 2a was the most potent. In comparison, compounds 3e-h had significantly higher IC50 values of 101.67, 75.99, 102.83, and 99.54 µg/mL, respectively, than the reference drug doxorubicin, which has an IC50 of 1.24 µg/mL. Additionally, docking of compound 2a showed good binding affinity values with the protein (PDB ID: 5T92) amino acid residues in different interactions: H-donor, H-acceptor, and H-pi, as well as two H-acceptor and pi-H interactions with the water and other amino acids. The most favourable binding pose corresponded to the lowest ΔG and exhibited robust pose quality. The molecular structures of compounds 2a-d were optimised using the B3LYP functional and the 6-311+G(d) basis set, and their quantum chemical properties were analysed through molecular orbital studies.
Co-Authors Abbas, Layla Jasim Al Shuhaib, Zainab Alharis, Raed Awad Ismail, Sadiq Muhammad Hassan Mazal, Sabah Motrud