Advanced bioinformatics tools in the pharmacokinetic profiles of natural and synthetic compounds with anti-diabetic activity

AM Udrea, G Gradisteanu Pircalabioru, AA Boboc… - Biomolecules, 2021 - mdpi.com
Diabetes represents a major health problem, involving a severe imbalance of blood sugar
levels, which can disturb the nerves, eyes, kidneys, and other organs. Diabes management …

[HTML][HTML] In Silico Screening of Therapeutic Targets as a Tool to Optimize the Development of Drugs and Nutraceuticals in the Treatment of Diabetes mellitus: A …

AFT Gomes, WF de Medeiros, I Medeiros… - International journal of …, 2024 - mdpi.com
The Target-Based Virtual Screening approach is widely employed in drug development, with
docking or molecular dynamics techniques commonly utilized for this purpose. This …

Synthesis, antimicrobial, anticancer activities, PASS prediction, molecular docking, molecular dynamics and pharmacokinetic studies of designed methyl α-D …

S Islam, MA Hosen, S Ahmad, MT ul Qamar… - Journal of Molecular …, 2022 - Elsevier
Carbohydrates are abundant naturally occurring biomolecules that play essential roles in a
wide variety of biological processes. In this paper, we describe the synthesis of a series of …

Molecular Targets and Mechanisms of Casein-Derived Tripeptides Ile-Pro-Pro and Val-Pro-Pro on Hepatic Glucose Metabolism

C Wang, L Zheng, M Zhao - Journal of Agricultural and Food …, 2023 - ACS Publications
The objective of this study was to explore the molecular targets and mechanism of Ile-Pro-
Pro (IPP) and Val-Pro-Pro (VPP) on regulating glucose metabolism in hepatic cells and their …

Heliotropium ramosissimum metabolic profiling, in silico and in vitro evaluation with potent selective cytotoxicity against colorectal carcinoma

MAA Fayed, ME Abouelela, MS Refaey - Scientific reports, 2022 - nature.com
Heliotropium is a genus of the Boraginaceae family. Its members are used in many
traditional and folklore medicines to treat several ailments. Despite this widespread usage …

Structural probing of HapR to identify potent phytochemicals to control Vibrio cholera through integrated computational approaches

MT ul Qamar, S Ahmad, A Khan, MU Mirza… - Computers in Biology …, 2021 - Elsevier
Cholera is a severe small intestine bacterial disease caused by consumption of water and
food contaminated with Vibrio cholera. The disease causes watery diarrhea leading to …

Integrated computer-aided drug design and biophysical simulation approaches to determine natural anti-bacterial compounds for Acinetobacter baumannii

RAH Almihyawi, ZT Naman, HMH Al-Hasani… - Scientific reports, 2022 - nature.com
Acinetobacter baumannii is a nosocomial bacterial pathogen and is responsible for a wide
range of diseases including pneumonia, necrotizing fasciitis, meningitis, and sepsis. The …

Integrated virtual screening and molecular dynamics simulation approaches revealed potential natural inhibitors for DNMT1 as therapeutic solution for triple negative …

Y Bashir, F Noor, S Ahmad, MH Tariq… - Journal of …, 2024 - Taylor & Francis
Triple negative breast cancers (TNBC) are clinically heterogeneous but mostly aggressive
malignancies devoid of expression of the estrogen, progesterone, and HER2 (ERBB2 or …

Design, synthesis, spectroscopic characterization, computational analysis, and in vitro α-amylase and α-glucosidase evaluation of 3-aminopyridin-2 (1 H)-one based …

IV Palamarchuk, ZT Shulgau, AY Dautov… - Organic & …, 2022 - pubs.rsc.org
Due to the growth in the incidence of diabetes mellitus throughout the world, the urgency in
the search for new safe and effective inhibitors of α-amylase and α-glucosidase is …

Investigation of Plant Antimicrobial Peptides against Selected Pathogenic Bacterial Species Using a Peptide‐Protein Docking Approach

G Mustafa, R Mehmood, HS Mahrosh… - BioMed Research …, 2022 - Wiley Online Library
Antimicrobial resistance is the key threat to global health due to high morbidity and mortality.
The alteration of bacterial proteins, enzymatic degradation, and change of membrane …