Novel bis-thiazole-thiazolidinone hybrid derivatives: Synthesis, structural properties and anticholinesterase bioactive potential as drug competitor based on docking studies

Journal of Molecular Structure, Год журнала: 2024, Номер 1303, С. 137417 - 137417

Опубликована: Янв. 19, 2024

Язык: Английский

---

A promising acetylcholinesterase and butyrylcholinesterase inhibitors: In vitro enzymatic and in silico molecular docking studies of benzothiazole-based oxadiazole containing imidazopyridine hybrid derivatives

Results in Chemistry, Год журнала: 2024, Номер 7, С. 101503 - 101503

Опубликована: Янв. 1, 2024

Alzheimer's dementia (AD), the most prevalent neurodegenerative disorder adversely affecting elderly citizens worldwide, is an incurable with no effective medication found till date. Taking into account seriousness of this issue, imidazopyridine-based benzothiazole-oxadiazole hybrid derivatives were synthesized as anti-Alzheimer's agents. The efficacy these scaffolds was compared standard Donepezil (IC50 = 14.47 ± 1.20 μM for AChE and 19.90 2.40 BuChE). All novel exhibited biological activity covering a range IC50 6.70 1.65 41.65 7.20 6.40 1.80 44.65 7.40 BuChE. Analog 6p having BuChE lead candidate series maximum inhibition due to presence small sized highly electronegative fluoro moieties, inhibiting enzymes through hydrogen bonds. These interactions also studied in molecular docking investigations compounds. Furthermore, ADME analysis conducted study assisted drug likeness potent analogs. Synthetic structural confirmation achieved 13C NMR, 1H NMR HREI-MS.

Язык: Английский

---

Advances in synthesis, medicinal properties and biomedical applications of Pyridine Derivatives: A Comprehensive Review

European Journal of Medicinal Chemistry Reports, Год журнала: 2024, Номер 12, С. 100210 - 100210

Опубликована: Сен. 6, 2024

Язык: Английский

---

Synthesis, in Vitro Bio-Evaluation and in Silico Molecular Docking Studies of Thiadiazole-Based Schiff Base Derivatives

Future Medicinal Chemistry, Год журнала: 2024, Номер 16(4), С. 335 - 348

Опубликована: Фев. 1, 2024

Aim: Recently, thiadiazole-containing drugs have gained greater clinical relevance and are being explored for the development of new antidiabetic, antiurease antimicrobial agents that target drug resistance. Methods & results: The authors disclose synthesis N-(5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl)methanimine derivatives starting from 4-(trifluoromethyl)benzoic acid. All synthesized were evaluated their biological potential in order to investigate inhibitory activity against antibacterial profiles. Compounds 1, 2 9 showed excellent activities due hydrogen bonding presence -OH, -F -CF3 substitutions attached with phenyl ring. Conclusion: present study provides potent can be further optimized discover novel drugs.

Язык: Английский

---

In vitro and in silico correlation of bis-thiazole based Schiff base hybrids analogues: A computational approach develop to promising acetylcholinesterase and butyrylcholinesterase inhibitors

Journal of Molecular Structure, Год журнала: 2024, Номер 1303, С. 137585 - 137585

Опубликована: Янв. 16, 2024

Язык: Английский

---

Correlation between in vitro anti-urease activity and in silico molecular modeling approach of novel imidazopyridine–oxadiazole hybrids derivatives

Open Chemistry, Год журнала: 2024, Номер 22(1)

Опубликована: Янв. 1, 2024

Abstract In the current era, a potent drug is still needed on market for treatment of various diseases worldwide. Researchers mainly focus those enzymes that cause these diseases. One major caused by an enzyme called urease, which increases concentration ammonia in body upon hydrolysis. across globe have keen interest to synthesize inhibitor this conversion. From perspective, hybrid analogs imidazopyridine and oxadiazole ( 1–20 ) were designed efficiently synthesized followed characterizing them through varied spectroscopic methods 1 HNMR, 13 CNMR, HREI-MS). addition, vitro analyses compounds conducted evaluate their anti-urease potency. There was significant potential most analyzed, but 15 , 16, 17 (IC 50 = 2.20 ± 0.10 μM, IC 2.50 2.30 2.10 respectively) performed exceptionally well comparison with thiourea 22.30 0.44 μM). The selected candidates further investigated under molecular docking study confirm protein ligand interactions. energy gap E HOMO–LUMO explored via density functional theory studies.

Язык: Английский

---

Investigation of novel benzimidazole-based indole/thiazole hybrids derivatives as effective anti-diabetics and anti-alzheimer's agents: Structure-activity relationship insight, in vitro and in silico approaches

Journal of Molecular Structure, Год журнала: 2024, Номер 1312, С. 138592 - 138592

Опубликована: Май 10, 2024

Язык: Английский

---

Design, 3D-QSAR, molecular docking, MD simulations, ADME/Tox properties and DFT study of benzimidazole derivatives as promising α-glucosidase inhibitors

Journal of Molecular Structure, Год журнала: 2025, Номер 1328, С. 141351 - 141351

Опубликована: Янв. 7, 2025

Язык: Английский

---

Unveiling the structural and theoretical properties of 6-(2-fluoro-3-methylpyridin-4-yl)-2-(4-methoxyphenyl)-N-phenylquinoline-4-carboxamide compound as Sonic Hedgehog protein inhibitor: Synthesis, SCXRD, HSA, DFT, Docking and ADMET studies

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141495 - 141495

Опубликована: Янв. 1, 2025

Язык: Английский

---

The Synthesis, In Vitro Bio-Evaluation, and In Silico Molecular Docking Studies of Pyrazoline–Thiazole Hybrid Analogues as Promising Anti-α-Glucosidase and Anti-Urease Agents

Pharmaceuticals, Год журнала: 2023, Номер 16(12), С. 1650 - 1650

Опубликована: Ноя. 25, 2023

In the present work, a concise library of benzothiazole-derived pyrazoline-based thiazole (1-17) was designed and synthesized by employing multistep reaction strategy. The newly compounds were screened for their α-glucosidase urease inhibitory activities. scaffolds characterized using combination several spectroscopic techniques, including FT-IR, 1H-NMR, 13C-NMR, EI-MS. majority demonstrated notable potency against enzymes. These analogues disclosed varying degrees activities, with IC50 values ranging from 2.50 to 17.50 μM (α-glucosidase) 14.30 41.50 (urease). Compounds 6, 7, 14, 12, 2.50, 3.20, 3.40, 3.50 as compared standard acarbose (IC50 = 5.30 µM), while same showed 14.30, 19.20, 21.80, 22.30 comparable thiourea 31.40 μM), respectively, excellent activity. structure-activity relationship revealed that size electron-donating or electron-withdrawing effects substituents influenced enzymatic activities such urease. Compound 6 dual potent inhibitor due presence -CF3 functionality on phenyl ring. To best our knowledge, these synthetic found be most inhibitors minimum values. Moreover, in silico studies active compounds, i.e., also performed understand binding interaction sites

Язык: Английский

---