Development of Orally Active Anti-Inflammatory Agents: In Vivo and In Silico Analysis of Naphthalene-Chalcone Derivatives Based on 2-Acetyl-6-Methoxy Naphthalene

Abstract

Chalcone compounds are reported to have diverse biological activities such as antiviral, antimicrobial, antimalarial, antitumor, antifungal, anticancer, and so forth. Herewith, we wish to report the in-vivo anti-inflammatory activities of previously synthesized naphthalene-chalcone hybrids from 2-Acetyl-6-Methoxy Naphthalene derivatives (C1-C25). All synthesized chalcones (C1-C25) were thoroughly characterized with standard spectroscopic techniques and tested for their in-vivo anti-inflammatory activities. The currently employed in-silico docking methodology uses the ‘Molegro Virtual Docker’ as a docking tool and target proteins as COX-1 (PDB ID: 1EQH) and COX-2 (PDB ID: 1PXX). Molecular docking analysis of chalcones (C1-C25) suggested that compound C-24 exhibited best docking score of -117.495 kcal/mol than the standard flurbiprofen -115.259 kcal/mol on COX-1 target. To understand more about pharmacokinetics aspects, we predicted theoretical ADME properties using ‘QikProp, 2022’ and found that all compounds were exhibited acceptable pharmacokinetic properties.

Keywords

• Chalcones
• Anti-inflammatory properties
• ADME analyses
• Molecular docking
• COX-1 and 2