Protein Modeling and Structure-Based Drug Design DOI
G. Klebe

Springer eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 309 - 321

Published: Jan. 1, 2024

Subpocket Similarity-Based Hit Identification for Challenging Targets: Application to the WDR Domain of LRRK2 DOI
Merveille Eguida, Guillaume Bret,

François Sindt

et al.

Journal of Chemical Information and Modeling, Journal Year: 2024, Volume and Issue: 64(13), P. 5344 - 5355

Published: June 25, 2024

ou non, émanant des établissements d'enseignement et de recherche français étrangers, laboratoires publics privés.

Citations

5
Computational drug repurposing: approaches, evaluation of in silico resources and case studies DOI
Ziaurrehman Tanoli, Adrià Fernández‐Torras, Umut Onur Özcan

et al.

Nature Reviews Drug Discovery, Journal Year: 2025, Volume and Issue: unknown

Published: March 18, 2025

Language: Английский

Citations

0
Preparation and Characterization of Cumin Essential Oil Nanoemulsion (CEONE) as an Antibacterial Agent and Growth Promoter in Broilers: A Study on Efficacy, Safety, and Health Impact DOI Creative Commons
Muhammad Jabbar, Irfan Baboo,

Hamid Majeed

et al.

Animals, Journal Year: 2024, Volume and Issue: 14(19), P. 2860 - 2860

Published: Oct. 4, 2024

This research characterized and explored the effect of cumin essential oil nanoemulsion (CEONE) on broiler growth performance, serum biochemistry, hematological parameters, cecal microbial count. Day-old (n = 96) broilers (Ross 308) were randomly assigned to six treatments with five replicates three each. The dietary consisted negative control (only basal diet), positive (basal diet + 200 µL enrofloxacin), 25 CEONE), 50 75 100 CEONE). broiler’s body weight gain (BWG) after 42 days treatment exhibited increased in CEONE group (976.47 ± 11.82–1116.22 29.04). was further evidenced by beneficial microbe load (107 log) compared pathogenic strain. All biochemical parameters observed normal range, except for a higher level HDL lower LDL value. safety has been validated pKCSM toxicity analysis showing safe highly tolerable dose cuminaldehyde. In conclusion, this potential as multifunctional agent. It is valuable candidate application combating bacterial infections enhancing animal health growth.

Language: Английский

Citations

3
Allostery Illuminated: Harnessing AI and Machine Learning for Drug Discovery DOI
Marı́a-Jesús Blanco, Melissa J. Buskes, Rajiv Gandhi Govindaraj

et al.

ACS Medicinal Chemistry Letters, Journal Year: 2024, Volume and Issue: 15(9), P. 1449 - 1455

Published: Aug. 30, 2024

In the past several years there has been rapid adoption of artificial intelligence (AI) and machine learning (ML) tools for drug discovery. this Microperspective, we comment on recent AI/ML applications to discovery allosteric modulators, focusing breakthroughs with AlphaFold, structure-based (SBDD), medicinal chemistry applications. We discuss how these technologies are facilitating remaining challenges identify binding sites ligands.

Language: Английский

Citations

2
CHARACTERIZATION AND ANTIBACTERIAL APPLICATION OF PEPPERMINT ESSENTIAL OIL NANOEMULSIONS IN BROILER DOI Creative Commons
Muhammad Jabbar, Irfan Baboo,

Hamid Majeed

et al.

Poultry Science, Journal Year: 2024, Volume and Issue: 103(12), P. 104432 - 104432

Published: Oct. 14, 2024

Language: Английский

Citations

2
Lc-Qtof-Ms Analysis and in Silico Antimalarial Assessment of Toddalia Asiatica Stem Bark Metabolites: Molecular Docking and Adme Property Predictions DOI

Jhansi Lakshmi Sathyamoorthy,

Umakanth Naik Vankadoth,

R.S. Upendra

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
Validation guidelines for drug-target prediction methods DOI Creative Commons
Ziaurrehman Tanoli,

Aron Schulman,

Tero Aittokallio

et al.

Expert Opinion on Drug Discovery, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 15

Published: Nov. 21, 2024

Introduction Mapping the interactions between pharmaceutical compounds and their molecular targets is a fundamental aspect of drug discovery repurposing. Drug-target are important for elucidating mechanisms action optimizing efficacy safety profiles. Several computational methods have been developed to systematically predict drug-target interactions. However, experimental validation predictions greatly vary across studies.

Language: Английский

Citations

0
Protein Modeling and Structure-Based Drug Design DOI
G. Klebe

Springer eBooks, Journal Year: 2024, Volume and Issue: unknown, P. 309 - 321

Published: Jan. 1, 2024

Citations

0