In-silico guided discovery of novel CCR9 antagonists
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-018-0113-2
Abstract: Antagonism of CCR9 is a promising mechanism for treatment of inflammatory bowel disease, including ulcerative colitis and Crohn’s disease. There is limited experimental data on CCR9 and its ligands, complicating efforts to identify new small… read more here.
Keywords: novel ccr9; ccr9 antagonists; guided discovery; silico guided ... See more keywords
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
In silico Guided Drug Repurposing: Discovery of New Competitive and Non-competitive Inhibitors of Falcipain-2
Sign Up to like & getrecommendations! Published in 2019 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2019.00534
Abstract: Malaria is among the leading causes of death worldwide. The emergence of Plasmodium falciparum resistant strains with reduced sensitivity to the first line combination therapy and suboptimal responses to insecticides used for Anopheles vector management… read more here.
Keywords: drug repurposing; non competitive; guided drug; repurposing discovery ... See more keywords
In silico-guided sequence modifications of K-ras epitopes improve immunological outcome against G12V and G13D mutant KRAS antigens
Sign Up to like & getrecommendations! Published in 2018 at "PeerJ"
DOI: 10.7717/peerj.5056
Abstract: Background Somatic point substitution mutations in the KRAS proto-oncogene primarily affect codons 12/13 where glycine is converted into other amino acids, and are highly prevalent in pancreatic, colorectal, and non-small cell lung cancers. These cohorts… read more here.
Keywords: g13d; g12v g13d; sequence; silico guided ... See more keywords