Exploratory studies on chrysin via antioxidant, antimicrobial, ADMET, PASS and molecular docking evaluations

Adesina, Adedotun F.; Adewuyi, Adewale; Otuechere, Chiagoziem A.

doi:10.1016/j.prmcm.2024.100413

Cited by 5 publications

(1 citation statement)

References 39 publications

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“…Thomas Sander created the OSIRIS tool, also known as Osiris Property Explorer, to predict several physicochemical characteristics such as molecular weight, clogP, water solubility, and TPSA. Additionally, it can also assess toxicological properties such as mutagenesis effects, tumorigenicity, irritancy, and reproductive toxicity. − …”

Section: Methodsmentioning

confidence: 99%

Discovery of Novel and Selective Schiff Base Inhibitors as a Key for Drug Synthesis, Molecular Docking, and Pharmacological Evaluation

Khan,

Rehman,

Rasheed

et al. 2024

ACS Omega

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Diabetes mellitus (DM) is a chronic disorder and still a challenge throughout the world, and therefore the search for safe and effective inhibitors for αamylase and α-glucosidase is increasing day by day. In this work, we try to carry out the synthesis, modification, and computer-aided results of and biological research on thiadiazole-based Schiff base derivatives and evaluate their in vitro α-amylase and αglucosidase inhibitory potential (1−15). In the current series, all of the synthesized analogues were shown to have potential inhibitory effects on targeted enzymes. The IC 50 values for α-amylase values ranged from 20.10 ± 0.40 to 0.80 ± 0.05 μM, compared with the standard drug acarbose having an IC 50 value of 10.30 ± 0.20 μM, while for αglucosidase, the IC 50 values ranged from 20.10 ± 0.50 to 1.20 ± 0.10 μM, compared to acarbose with an IC 50 value of 9.80 ± 0.20 μM. For better understanding, a SAR investigation was undertaken. In this series, nine scaffolds (1, 2, 3, 6, 9, 10, 11, 13, and 15) were more active than the reference drug and the docking parameter RMSD values for α-

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Section: Methodsmentioning

confidence: 99%