None DOI Open Access
Swarna Bharathi Kalli,

V. Velmurugan

Journal of Medicinal and Chemical Sciences, Год журнала: 2022, Номер 6(7)

Опубликована: Дек. 24, 2022

Dipeptidyl peptidase 4 (DPP-4) inhibition is a promising therapy for type 2 diabetes. Inhibition of DPP-4 limits the breakdown glucagon-like peptide 1 (GLP-1), hence increasing functional GLP-1 levels. This boosts secretion insulin and decreases glucagon release, resulting in reduction blood sugar In an effort to discover chemical structural prerequisite inhibition, computational investigations involving Quantitative Structural–Activity Relationship (QSAR) studies were performed on 63 compounds with pIC50 values ranging from 7.0 9.744. With good R2 (0.716) cross-validated correlation coefficient value Q2 LOO (0.6120), model was created that quantitatively describes relationship. The regression approach systematically gives topological state atom, presence CF3 at second position triazole ring (knotpv), polarizabilities (RDF15p), atomic masses (MATS3M), heteroatom, valence distribution had significant effect (Chiv4pc). addition, docking results revealed favorable contacts between triazolopiperazine analogues catalytically amino acid residues, including HIS740, SER630, ASN710, GLU205. Comparing interactions most active compound those standard Sitagliptin reveals comparable binding energies. study demonstrates substituting nucleus incorporating polarity-altering groups are advantageous inhibiting enzyme.

Язык: Английский

Synthesis and Medicinal Impacts of Novel 3,3′-Bihalocoumarins and Their Precursors, 7-Halocoumarin-3-acetic Acids DOI
Yasser Fakri Mustafa,

Marwa Mohammed Alshaher,

Duha Adnan Hassan

и другие.

Russian Journal of Bioorganic Chemistry, Год журнала: 2025, Номер 51(2), С. 802 - 815

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0

Synthesis of Eugenol-Derived Coumarins as Broad-Spectrum Biosafe Antimicrobial Agents DOI

Ibrahim Kamal,

Atyaf Talal Mahmood,

Yasser Fakri Mustafa

и другие.

Russian Journal of Bioorganic Chemistry, Год журнала: 2024, Номер 50(6), С. 2240 - 2251

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

2

None DOI Open Access

Sarah Ahmed Waheed,

Yasser Fakri Mustafa

Journal of Medicinal and Chemical Sciences, Год журнала: 2022, Номер 5(6)

Опубликована: Июнь 12, 2022

The majority of the world’s most hazardous pathologies are linked to oxidative damaging effect free moieties. One diseases associated with these radicals is diabetes. This disease widely distributed among people all ages, elderly being affected. Therefore, it essential conduct comprehensive investigations in order promote creation novel radical-housing and hypoglycemic compounds. study involves synthesis eight albocarbon-based coumarins, which were confirmed by various spectrophotometers. Their effects analyzed. pharmacokinetic profile was checked silico using pre-ADMET, known as a online program. influence tested against two types blood glucose-controlling enzymes. In addition, new compounds’ potency index measured. potential analyzed testing coumarins’ ability scavenge DDPT hydroxyl harmful radicals. Pharmacokinetic studies demonstrated that synthesized coumarins penetrate gastrointestinal mucosa very well, compounds blood-brain barrier only slightly. These findings suggest good oral bioavailability along low neurological toxicity profiles. investigation revealed they had less potent enzyme inhibition capacity compared standard, LY5 powerful one. Besides, assessment also indicated them active than reference. Among them, LY0 strongest compound from recognitions, safety parameters accordance computer-based study. researchers believed can be applied for successful drugs help modulation much serious pathology.

Язык: Английский

Процитировано

4

None DOI Open Access
Swarna Bharathi Kalli,

V. Velmurugan

Journal of Medicinal and Chemical Sciences, Год журнала: 2022, Номер 6(7)

Опубликована: Дек. 24, 2022

Dipeptidyl peptidase 4 (DPP-4) inhibition is a promising therapy for type 2 diabetes. Inhibition of DPP-4 limits the breakdown glucagon-like peptide 1 (GLP-1), hence increasing functional GLP-1 levels. This boosts secretion insulin and decreases glucagon release, resulting in reduction blood sugar In an effort to discover chemical structural prerequisite inhibition, computational investigations involving Quantitative Structural–Activity Relationship (QSAR) studies were performed on 63 compounds with pIC50 values ranging from 7.0 9.744. With good R2 (0.716) cross-validated correlation coefficient value Q2 LOO (0.6120), model was created that quantitatively describes relationship. The regression approach systematically gives topological state atom, presence CF3 at second position triazole ring (knotpv), polarizabilities (RDF15p), atomic masses (MATS3M), heteroatom, valence distribution had significant effect (Chiv4pc). addition, docking results revealed favorable contacts between triazolopiperazine analogues catalytically amino acid residues, including HIS740, SER630, ASN710, GLU205. Comparing interactions most active compound those standard Sitagliptin reveals comparable binding energies. study demonstrates substituting nucleus incorporating polarity-altering groups are advantageous inhibiting enzyme.

Язык: Английский

Процитировано

0