Design, synthesis, and cytotoxicity of ibuprofen-appended benzoxazole analogues against human breast adenocarcinoma

RSC Medicinal Chemistry, Год журнала: 2024, Номер 15(4), С. 1283 - 1294

Опубликована: Янв. 1, 2024

A library of novel ibuprofen-appended benzoxazole analogues (7a-l) was synthesized

Язык: Английский

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Synthesis, Formation Mechanisms, and Molecular Dynamics Simulation of Novel Benzothiazole and Benzo[1,4]oxazin-3(4H)-one as Potential Acetylcholinesterase Inhibitors

ACS Omega, Год журнала: 2025, Номер unknown

Опубликована: Март 10, 2025

A novel series of benzothiazole derivatives was synthesized using straightforward and easily implementable procedures, achieving a high yield. Among these compounds, amino acids containing the moiety were successfully produced through an 8-step process, with yields reaching as 95%. Notably, serendipitous compound both benzo[1,4]oxazin-3(4H)-one moieties also same protocol, bypassing purification at step 7 proceeding directly to hydrolysis. This highlights unique role coupling reagent HATU (hexafluorophosphate azabenzotriazole tetramethyluronium) in reaction, it facilitated yields, up 90%. The structures newly compounds confirmed spectral analysis. Density functional theory calculations suggested that energy barriers can be overcome by utilizing from exothermic enabling thermodynamically favorable formation this structure. Compounds 6d 6f demonstrated significant inhibitory activity against enzyme acetylcholinesterase, IC50 values 32.00 25.33 μg/mL, respectively. Molecular docking molecular dynamics analyses indicate hold potential for combating Alzheimer's disease, due their interactions critical acid residues structural stability.

Язык: Английский

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Synthesis of Small Molecule Library of Novel Nicotinamide Derivatives as Anticancer Agents and Computational Screening

ChemistrySelect, Год журнала: 2025, Номер 10(3)

Опубликована: Янв. 1, 2025

Abstract A small molecule library of nicotinamide derivatives synthesized and characterized their structure by interpretation 1 H NMR, 13 C Mass spectral data. The new molecules were screened for in vitro anticancer activity against human breast (MCF‐7) cervical (HeLa) cell lines using Doxorubicin as standard reference. Pyridine linked displayed potent both the lines. trifluoromethyl substituted pyridine analogue demonstrated outstanding with IC 50 value 8.70 ± 0.23 µM 8.97 0.31 MCF‐7 HeLa respectively, respect to 9.06 0.36 9.17 0.39 (HeLa). compound 6 thiomethyl group 9.01 0.38 9.82 0.41 correspondingly. methyl 5h encouraging 10.47 11.87 0.45 Molecular docking study performed , 5i, estrogen receptor alpha (PDB ID: 3ERT), obtained highest score ligand 5i (9.5 kcal/mol). predicted ADME compounds indicated drug‐like characteristics.

Язык: Английский

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Bioactive Five-Membered Heterocycles With Two Heteroatoms Fused With a Benzene Ring (a) Benzimidazole

Advances in chemical and materials engineering book series, Год журнала: 2025, Номер unknown, С. 255 - 316

Опубликована: Янв. 3, 2025

Heterocyclic compounds play a crucial role in medicinal chemistry, serving as key components the development of pharmacologically active molecules. The therapeutic promise many synthesized drugs can be attributed to their heterocyclic scaffolds, wherein even minor modifications structure significantly impact drug's efficacy. Among these, benzimidazoles are particularly significant. These class comprises combination aromatic benzene ring and an imidazole ring. A significant natural form benzimidazole found nature is N-ribosyl-dimethyl benzimidazole, which plays coordinating cobalt metal vitamin B12. Extensive biochemical pharmacological research has demonstrated that highly effective against various strains microorganisms. Furthermore, they have exhibit broad spectrum biological activities, including anti-inflammatory, anticancer, antihistamine, antimicrobial, antifungal, antioxidant, antidiabetic antiviral activities.

Язык: Английский

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Exploring antitumor activity of novel imidazo[2,1-b]thiazole and imidazo[1,2-a]pyridine derivatives on MDA-231 cell line: targeting VEGFR-2 enzyme with computational insight

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140579 - 140579

Опубликована: Ноя. 3, 2024

Язык: Английский

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Synthesis of novel phthalazine-based derivatives with potent cytotoxicity against HCT-116 cells through apoptosis and VEGFR2 inhibition

RSC Advances, Год журнала: 2024, Номер 14(19), С. 13027 - 13043

Опубликована: Янв. 1, 2024

A novel phthalazine derivative exhibited potent cytotoxicity against HCT-116 cells as VEGFR2 inhibitor and apoptosis cell death.

Язык: Английский

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Screening for antimicrobial and antioxidant activities of quinazolinone based isoxazole and isoxazoline derivatives, synthesis and In silico studies

Molecular Diversity, Год журнала: 2024, Номер unknown

Опубликована: Ноя. 2, 2024

Язык: Английский

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Design, Synthesis, and Screening for Anticancer and Antimicrobial Activities of New Dihydropyridine‐Anchored Pyrazole and 1,2,3‐Triazole Hybrids

ChemistrySelect, Год журнала: 2024, Номер 9(42)

Опубликована: Ноя. 1, 2024

Abstract Two new libraries of diethyl and dimethyl dihydropyridines‐based pyrazole 1,2,3‐triazole hybrids ( 7a–g 7h – n ) were synthesized via a series reactions involving click chemistry, synthesis, multicomponent reaction. All the compounds screened for their in vitro anticancer activity antimicrobial activities. The 4‐chloro substituted analogue 7i ester showed an excellent against all three, namely, human breast adenocarcinoma (MCF‐7), cervical cancer (HeLa), triple‐positive (BT‐474) cell lines with IC 50 values 0.119 ± 0.58 µM, 0.135 0.13 0.163 0.31 respectively compared to abemaciclib. Molecular docking studies performed on best active compound crystal structure CDK6 revealed its binding score interactions. Additionally, these activities determined MIC. Compounds ─Cl 7b) , ─OMe 7d ), ─Me 7a substitution, without substitution 7e significantly better MIC comparison ampicillin nystatin.

Язык: Английский

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Synthesis, antidiabetic activity and molecular docking studies of novel aryl benzylidenethiazolidine-2,4-dione based 1,2,3-triazoles

Molecular Diversity, Год журнала: 2023, Номер 28(3), С. 1551 - 1563

Опубликована: Июнь 16, 2023

Язык: Английский

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Synthesis, biological evaluation and molecular docking studies of tetrahydropyrido[3, 4-d]pyrimidine derivatives as anti-leukemic agents

Results in Chemistry, Год журнала: 2024, Номер 8, С. 101554 - 101554

Опубликована: Май 24, 2024

Substituted tetrahydropyrido[3,4-d]pyrimidine derivatives (2a-l) have been synthesized through a series of N-substitution, Suzuki coupling, deprotection and condensation reactions. The structure new compounds was analysed by interpretations FTIR,1H NMR, 13C mass spectral data. synthesised were tested for their anti-leukaemic activity on wild type K562 (K562-WT) IR1 IR2 cell lines that are imatinib resistant due to clonal evolution. 2b, 2c, 2i, 2k 8 showed high HEK293 cells. Molecular docking studies using crystal drug-resistant ABL-T315I mutant revealed the ability these molecules overcome resistance mutations in ABL kinase. Notably, experimental computational analyses identified compound exhibited highest anti-leukemic potential drug arising multiple molecular mechanisms.

Язык: Английский

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