Pharmacophore Modeling of Indole Based Thiadiazole and Oxadiazole as Diabetic Therapeutic: A Multi-Routed Approach of Current Status and Future Directions DOI
Shoaib Khan,

Tayyiaba Iqbal,

Rafaqat Hussain

и другие.

Опубликована: Янв. 1, 2024

Thiadiazole and oxadiazole has been recognized as foremost regulators of Diabetes Mellitus (DM). Herein, this non-communicable endocrine ailment was targeted by synthesizing indole derived hybrid thiadiazole/oxadiazole based benzamide, sulfonamide, Schiff base derivatives promising therapeutic anti-diabetic agents in a multi-routed synthetic approach. All the novel scaffolds displayed excellent inhibition against α-amylase α-glucosidase (diabetes causing enzymes) comparison to control drug acarbose (IC50= 5.80 ± 0.40 µM 6.70 0.10 µM). Out all members libraries, hit analogs M 1.30 2.60 µM) M' 3.10 0.30 inhibit competitively more effectively than Acarbose due substitution –CF3 at para-position. The distinctive potential these arises hybridization pharmacologically active compounds single molecule having combined hybridizing components. Structural validation achieved via analytical spectroscopic methods including 13C NMR, 1H NMR HREI-MS. Moreover, molecular docking investigation performed evaluate binding modes lead with α-glucosidase. ADMET predictions also contributed effectiveness potent compounds.

Язык: Английский

Hybrid benzothiazole derived fused triazole/thiazole derivatives as versatile anti-Alzheimer agents: synthesis, characterization, biological evaluation and molecular docking studies DOI
Shoaib Khan, Rafaqat Hussain, Yousaf Khan

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1318, С. 139200 - 139200

Опубликована: Июль 5, 2024

Язык: Английский

Процитировано

10

Comparative studies via in vitro anti-Alzheimer of thiazolidinone based chalcone derivatives: Insight into the synthesis, molecular docking and ADME analysis DOI

Urooj Jamal,

Shoaib Khan,

Tayyiaba Iqbal

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141532 - 141532

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

1

A combined in vitro and in silico approach of thiadiazole based Schiff base derivatives as multipotent inhibitor: Synthesis, spectral analysis, antidiabetic and antimicrobial activity DOI Creative Commons

Tayyaba Zahoor,

Shoaib Khan, Sampath Chinnam

и другие.

Results in Chemistry, Год журнала: 2024, Номер 9, С. 101671 - 101671

Опубликована: Июль 1, 2024

We have developed new thiadiazole-containing Schiff base derivatives and examined their ability to inhibit α-amylase α-glucosidase. Among the members of series, analogue 1 showed excellent inhibitory potential (IC50 = 1.60 ± 0.20 2.40 0.10 µM for α-glucosidase) as compare standard Acarbose 5.30 6.10 µM). Trifluoromethyl substituted analogue-1 best properties because hydrogen bond formation. Analogue 3 9 were also found potent against target enzymes. All compounds investigated antibacterial antifungal activity. 1, exhibited bacterial inhibition 42.3 %, 40.1 38.2 36.5 respectively in contrast streptomycin (44 %). 4 anti-fungal potency 43.4, 31.9 34.3 compared terinafine (50.6675 Scaffolds (1–12) analyzed through HREI-mass spectrometry, 13C NMR, 1H NMR. The functioning active interacting residues enzymes was determined by molecular docking (MD), it that thiadiazole bearing could be considered suitable anti-diabetic drugs. ADMET DFT analysis performed determine stability, drug electronic (electrophilic, nucleophilic, HOMO, LUMO) synthesized compounds.

Язык: Английский

Процитировано

5

Insight into in vitro thymidine phosphorylase and in silico molecular docking studies: identification of hybrid thiazole bearing Schiff base derivatives DOI

Sundas Mumtaz,

Fakher Rahim, Rafaqat Hussain

и другие.

Zeitschrift für Naturforschung C, Год журнала: 2025, Номер unknown

Опубликована: Фев. 5, 2025

Abstract In pursuit of effective thymidine phosphorylase inhibitors, a series hybrid analogs thiazole-hydrazone derivatives (1–15) were synthesized and evaluated for their enzyme inhibitory potential using 7-deazaxanthine as positive control. The goal was to determine these derivatives’ effectiveness in suppressing activity, target relevant antitumor strategies due the enzyme’s role angiogenesis tumor growth. Biological evaluations indicated that all displayed significant moderate with IC 50 values between 3.93 ± 0.90 25.75 4.30 µM. Particularly, compounds 12, 9, 28 exhibited superior potency, 0.90, 4.10 1.10, 4.50 1.10 µM, respectively, surpassing standard inhibitor (IC = 16.8 2.20 µM). Additionally, molecular docking studies performed elucidate binding interactions active site phosphorylase. results aligned well experimental data, revealing favorable conformations support observed activities, particularly most potent compounds. These findings underscore promise suggesting targeted structural modifications could further enhance activity. Further investigations, including vivo studies, are warranted explore applications anticancer therapies. This study highlights valuable understanding structure–activity relationship (SAR) derivatives, emphasizing advancing inhibition therapeutic purposes.

Язык: Английский

Процитировано

0

In vitro and in silico analysis for elucidation of α-amylase and α-glucosidase: Synthesis, structural confirmation and drug likeness of benzothiazole derived thiazole base bis-Schiff base derivatives DOI Creative Commons
Shoaib Khan,

Tayyiaba Iqbal,

Mujaddad Ur Rehman

и другие.

Results in Chemistry, Год журнала: 2024, Номер 8, С. 101594 - 101594

Опубликована: Июнь 1, 2024

In this study, we have synthesized S-substituted benzothiazole derived thiazole bearing bis-Schiff base derivatives (1–19) and characterized via different spectroscopic techniques including NMR HR-EIMS then screened against α-amylase α-glycosidase. All the analogues show excellent inhibitory capability. Analogues 1 (IC50 = 3.18 ± 0.72 µM 2.30 1.80 µM) 4 1.40 0.59 2.10 0.78 were found to be strongest among all in contrast with standard drug acarbose 4.30 0.18 6.45 1.84 for Some good potency both enzymes while few moderately potent. For molecules structure–activity relationship was carried determine decrease/increase due steric hindrance, bulky nature, position, type, size, quantity of substituent/s on phenyl rings. Molecular docking ADME analysis out signify binding interactions most potent active site enzymes.

Язык: Английский

Процитировано

3

Recent Advances in The Therapeutic Insights of Thiazole Scaffolds as Acetylcholinesterase Inhibitors DOI
Dina H. Dawood, Manal M. Anwar

European Journal of Medicinal Chemistry, Год журнала: 2025, Номер unknown, С. 117331 - 117331

Опубликована: Янв. 1, 2025

Язык: Английский

Процитировано

0

Medicinal perspectives, molecular docking and structure activity relationship of benzothiazole derived thiazole-based bis-benzohydrazide as potential anti-Alzheimer agents DOI Creative Commons
Shoaib Khan, Ayed A. Dera, Rafaqat Hussain

и другие.

Results in Chemistry, Год журнала: 2024, Номер 10, С. 101742 - 101742

Опубликована: Авг. 1, 2024

Язык: Английский

Процитировано

2

Synthesis, confirmations and biological evaluation of acid substituted Schiff base Derivatives: Unraveling insight through SAR, DFT, ADMET and molecular docking DOI Creative Commons

Zaineb Amjid,

Shoaib Khan,

Tayyiaba Iqbal

и другие.

Results in Chemistry, Год журнала: 2024, Номер 11, С. 101744 - 101744

Опубликована: Сен. 6, 2024

Язык: Английский

Процитировано

2

A versatile inhibitory approach and molecular mechanism on cancer cells and cholinesterase enzymes: Synthesis, DFT, ADMET and molecular docking of thiadiazole and oxadiazole derivatives DOI

Tayyiaba Iqbal,

Shoaib Khan, Rafaqat Hussain

и другие.

Journal of Molecular Structure, Год журнала: 2024, Номер 1322, С. 140325 - 140325

Опубликована: Окт. 9, 2024

Язык: Английский

Процитировано

2

In-vitro and in-silico assessment of thiazole-thiazolidinone derivatives as selective inhibitors of urease and α-glucosidase DOI
Yousaf Khan, Rafaqat Hussain, Wajid Rehman

и другие.

Future Medicinal Chemistry, Год журнала: 2024, Номер 16(24), С. 2627 - 2636

Опубликована: Дек. 8, 2024

Aims Current research work aims to synthesize hybrid compounds with a thiazole-thiazolidinone structure, as potent inhibitors of urease and α-glucosidase enzymes.

Язык: Английский

Процитировано

2