Application of quantitative structure-activity relationship to food-derived peptides: Methods, situations, challenges and prospects

W Bo, L Chen, D Qin, S Geng, J Li, H Mei, B Li… - Trends in Food Science …, 2021 - Elsevier
Background Food-derived bioactive peptides have attracted extensive attention because of
their antioxidant, antibacterial, antitumor and antihypertensive effects. The conventional …

Updates on drug designing approach through computational strategies: a review

I Azad, T Khan, N Ahmad, AR Khan, Y Akhter - Future Science OA, 2023 - Taylor & Francis
The drug discovery and development (DDD) process in pursuit of novel drug candidates is a
challenging procedure requiring lots of time and resources. Therefore, computer-aided drug …

Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

N Flores‐Holguín, J Frau, D Glossman‐Mitnik - ChemistryOpen, 2021 - Wiley Online Library
Abstract Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a
complex molecular architecture. These molecules could have a potential use as …

Synthesis, computational pharmacokinetics report, conceptual DFT-based calculations and anti-acetylcholinesterase activity of hydroxyapatite nanoparticles derived …

S Pradeep, AS Jain, C Dharmashekara… - Frontiers in …, 2021 - frontiersin.org
Over the years, Alzheimer's disease (AD) treatments have been a major focus, culminating
in the identification of promising therapeutic targets. A herbal therapy approach has been …

[HTML][HTML] Conceptual DFT-based computational peptidology of marine natural compounds: discodermins A–H

N Flores-Holguín, J Frau, D Glossman-Mitnik - Molecules, 2020 - mdpi.com
A methodology based on the concepts that arise from Density Functional Theory named
Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some …

Virtual screening of marine natural compounds by means of chemoinformatics and CDFT-based computational peptidology

N Flores-Holguín, J Frau, D Glossman-Mitnik - Marine Drugs, 2020 - mdpi.com
This work presents the results of a computational study of the chemical reactivity and
bioactivity properties of the members of the theopapuamides AD family of marine peptides …

Anticholinesterase activity of Areca Catechu: In Vitro and in silico green synthesis approach in search for therapeutic agents against Alzheimer's disease

S Pradeep, SC Prabhuswaminath, P Reddy… - Frontiers in …, 2022 - frontiersin.org
For many years, the primary focus has been on finding effective treatments for Alzheimer's
disease (AD), which has led to the identification of promising therapeutic targets. The …

In silico pharmacokinetics, ADMET study and conceptual DFT analysis of two plant cyclopeptides isolated from rosaceae as a computational Peptidology approach

N Flores-Holguín, J Frau, D Glossman-Mitnik - Frontiers in Chemistry, 2021 - frontiersin.org
This research presents the outcomes of a computational determination of the chemical
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …

Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential

N Flores-Holguín, JS Salas-Leiva, D Glossman-Mitnik - Pharmaceuticals, 2023 - mdpi.com
Stellatolides are natural compounds that have shown promising biological activities,
including antitumor, antimicrobial, and anti-inflammatory properties, making them potential …

Antimicrobial, antiproliferative effects and docking studies of methoxy group enriched coumarin‐chalcone hybrids

A Badreddin Musatat, İ Kılıçcıoğlu… - Chemistry & …, 2023 - Wiley Online Library
Methoxy group enriched eight coumarin‐chalcone hybrid derivatives were synthesized.
Antimicrobial/antiproliferative activities were tested against eight human pathogenic …