Updates on drug designing approach through computational strategies: a review
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 …
challenging procedure requiring lots of time and resources. Therefore, computer-aided drug …
Enhancing NLO performance by utilizing tyrian purple dye as donor moiety in organic DSSCs with end capped acceptors: A theoretical study
AU Hassan, SH Sumrra, G Mustafa, S Noreen… - Journal of Molecular …, 2023 - Elsevier
A series of new organic dyes (T1-T6) with nonfullerene acceptors have been theoretically
designed around the chemical structure of tyrian purple (T) natural dye. For their ground …
designed around the chemical structure of tyrian purple (T) natural dye. For their ground …
Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides
Abstract Homophymines A–E and A1–E1 are bioactive natural cyclodepsipeptides with a
complex molecular architecture. These molecules could have a potential use as …
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 …
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 …
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
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 …
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
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 …
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 …
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
This research presents the outcomes of a computational determination of the chemical
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …
reactivity and bioactivity properties of two plant cyclopeptides isolated from Rosaceae …
Computational Discovery of Marine Molecules of the Cyclopeptide Family with Therapeutic Potential
Stellatolides are natural compounds that have shown promising biological activities,
including antitumor, antimicrobial, and anti-inflammatory properties, making them potential …
including antitumor, antimicrobial, and anti-inflammatory properties, making them potential …
Exploring marine toxins: comparative analysis of chemical reactivity properties and potential for drug discovery
N Flores-Holguín, JS Salas-Leiva… - Frontiers in …, 2023 - frontiersin.org
Marine toxins, produced by various marine microorganisms, pose significant risks to both
marine ecosystems and human health. Understanding their diverse structures and …
marine ecosystems and human health. Understanding their diverse structures and …