<p>Synthesis, comparative docking, and pharmacological activity of naproxen amino acid derivatives as possible anti-inflammatory and analgesic agents</p>

Abstract

Background and aim: Naproxen is a member of the Nonsteroidal anti-inflammatory drugs (NSAIDs). This work aimed to synthesize a safe NSAID agent based on a peptide derivative. Methods: The structure of compounds 5–20 was established on the basis of spectral data. Frontier molecular orbitals and chemical reactivity were discussed to clarify inter- and intramolecular interactions among tested compounds. We applied competitive molecular docking using polynomial logarithms to identify the most accurate algorithm for pharmacological activity prediction for the tested compounds. The docking protocol with the lowest RMSD was selected for analyzing binding affinity. Results: Docking results illustrated that the binding interaction increased after introduction of an acidic fragment to the parent compound. These compounds were selected for additional study against adsorption, distribution, metabolism, excretion, and toxicity (ADMET) in silico. The compounds tested had good oral bioavailability without any carcinogenesis effect; no marked health effects were observed via rodent toxicity. Compounds passed through docking and ADMET profiles for them ( 5–16 ) were examined as anti-inflammatory and analgesic agents. Compounds 8 and 16 showed higher anti-inflammatory potency than the reference drug and tested compounds. Compounds 8 , 10 , and 14 exhibited the highest analgesic potency compared to the other tested compounds. Conclusion: The tested compounds have shown negligible ulcerogenic effects, and may be considered safer drugs than naproxen for treating inflammatory conditions.

Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8-methoxy-1H-benzo[f]chromene-2-carbonitrile

“…The molecular electrostatic potential (MEP) map was initially performed to investigate the sensitivity of molecular sites toward electrophilic and nucleophilic attacks [47,[49][50][51][52]. MEP figures the electrons distribution on the reactive molecular sites, predicting the interaction manner of the molecule as well as physiochemical descriptors relationships [53,54]. Furthermore, MEP introduces a balance between both repulsive interaction of the nuclei (positive charge as nucleophilic reactivity in blue color) and attractive interaction of the electrons (negative charge as electrophilic potency in yellow and red colors).…”

Synthesis of Dibenzofuran Derivatives Possessing Anticancer Activities: A Review

“…Years later, Katoh, Terashima, and his research group stated their work to apply a correspondent combination of conversions to consolidate popolohuanone E itself [48]. Ketone, compound (13), was used to prepare Aldehyde, compound (14), across fifteen steps [49,50]. Aldehyde, compound (14), was converted to the derivative of methoxyphenol 15as before albeit some changes were applied to the experiment's conditions.…”

Synthesis, Docking, Computational Studies, and Antimicrobial Evaluations of New Dipeptide Derivatives Based on Nicotinoylglycylglycine Hydrazide

“…In all biological kingdoms, CYP51 orthologs are located and united into one (CYP51) family (despite very low identity sequence of amino acid across phylogeny) [ 23 ]. Depending on these observations and in continuation of our previous studies for anti-microbial and anticancer agents [ 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 33 , 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 ], this study was aimed at synthesizing a series of novel dipeptide compounds that were hypothesized to affect systemic anti-microbial measurements.…”