In Silico-Guided Rational Drug Design and Synthesis of Novel 4-(Thiophen-2-yl)butanamides as Potent and Selective TRPV1 Agonists.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.3c00447
Abstract: We describe an in silico-guided rational drug design and the synthesis of the suggested ligands, aimed at improving the TRPV1-ligand binding properties and the potency of N-(4-hydroxy-3-methoxybenzyl)-4-(thiophen-2-yl) butanamide I, a previously identified TRPV1 agonist. The… read more here.
Keywords: drug design; silico guided; guided rational; trpv1 ... See more keywords
Simulation-Guided Rational de Novo Design of a Small Pore-Forming Antimicrobial Peptide.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b11939
Abstract: In the age of failing small-molecule antibiotics, tapping the near-infinite structural and chemical repertoire of antimicrobial peptides (AMPs) offers one of the most promising routes toward developing next-generation antibacterial compounds. One of the key impediments… read more here.
Keywords: peptide; guided rational; design; simulation guided ... See more keywords
Improved 2α-Hydroxylation Efficiency of Steroids by CYP154C2 Using Structure-Guided Rational Design
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DOI: 10.1128/aem.02186-22
Abstract: Hydroxylated derivatives of steroids play essential roles in medicine. Cytochrome P450 enzymes selectively hydroxylate methyne groups on steroids, which can dramatically change their polarity, biological activity and toxicity. ABSTRACT Cytochrome P450 enzymes are promising biocatalysts… read more here.
Keywords: structure; hydroxylation; conversion; efficiency ... See more keywords