About: Antimalarial Activity of 4-Metoxychalcones: Docking Studies as Falcipain/Plasmepsin Inhibitors, ADMET and Lipophilic Efficiency Analysis to Identify a Putative Oral Lead Candidate

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About: Antimalarial Activity of 4-Metoxychalcones: Docking Studies as Falcipain/Plasmepsin Inhibitors, ADMET and Lipophilic Efficiency Analysis to Identify a Putative Oral Lead Candidate Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Antimalarial Activity of 4-Metoxychalcones: Docking Studies as Falcipain/Plasmepsin Inhibitors, ADMET and Lipophilic Efficiency Analysis to Identify a Putative Oral Lead Candidate
Creator	Cenzi, Gisele Andrighetti, Carla Nunes, Renata Nunes, Ricardo Antonio, Bruno Cláudia, Maria Comar Júnior, Moacyr De Oliveira, Michael De Pilla Varotti, Fernando Dos Reis, Cláudia Gutterres Taranto, Alex Mendes De Sousa Valadão, Denia Ribeiro Viana, Gustavo Sanchez, Marinho Simões,
Source	Medline; PMC
abstract	Herein, we report the antimalarial activity of nine 4-methoxychalcone derivatives 1a–i and an initial analysis of their ADMET properties. All compounds showed potent activity against the P. falciparum chloroquine-resistant clone W2, with IC(50) values ranging from 1.96 µM to 10.99 µM, with moderate or low cytotoxicity against the HeLa cell line. The compound 1a (IC(50) = 2.06 µM) had the best selectivity index (9.0). All the sulfonamide 4-metychalcone derivatives synthesized had cLogP values between 2 and 5 (mean value 3.79) and molecular weights (MWs) below 500. The substitution of the pyrrolidine group in 1i by a morpholine group in 1a reduced the cLogP value from 3.05 in compound 1i to 2.34 in compound 1a. Indeed, compound 1a had the highest LipE value. The binding free energy of compound 1a showed it to be the most optimal chalcone derivative for plasmepsin-2 (−7.3 Kcal/mol). The physicochemical properties and LipE analysis of the dataset allowed us to establish that compound 1a is the highest quality compound of the series and a potential oral lead candidate.
has issue date	2013-12-10(xsd:dateTime)
bibo:doi	10.3390/molecules181215276
bibo:pmid	24335577
has license	cc-by
sha1sum (hex)	1455bb070334751379d26c7c161a1f17b8d07a0c
schema:url	https://doi.org/10.3390/molecules181215276
resource representing a document's title	Antimalarial Activity of 4-Metoxychalcones: Docking Studies as Falcipain/Plasmepsin Inhibitors, ADMET and Lipophilic Efficiency Analysis to Identify a Putative Oral Lead Candidate
has PubMed Central identifier	PMC6269736
has PubMed identifier	24335577
schema:publication	Molecules
resource representing a document's body	covid:1455bb070334751379d26c7c161a1f17b8d07a0c#body_text
is schema:about of	named entity 'LEAD' named entity 'chalcone' named entity 'reduced' named entity 'P. falciparum' named entity 'compound' named entity 'CANDIDATE' covid:arg/1455bb070334751379d26c7c161a1f17b8d07a0c named entity 'ORAL' named entity 'EFFICIENCY' named entity 'SULFONAMIDE' named entity 'BEST' named entity 'ESTABLISH' named entity '927' named entity 'ACTIVITY' named entity 'REDUCED' named entity 'LIPE' named entity 'DERIVATIVE' named entity 'LEAD' named entity 'OPTIMAL' named entity 'COMPOUND' named entity 'VALUE' named entity 'ANTIMALARIAL ACTIVITY' named entity 'THEIR' named entity 'VALUES' named entity 'CYTOTOXICITY' named entity 'ALLOWED' named entity 'CLONE' named entity 'INDEX' named entity 'POTENTIAL' named entity 'SUBSTITUTION' named entity 'LIPOPHILIC' named entity 'HIGHEST' named entity 'CHLOROQUINE' named entity 'SERIES' named entity 'MOLECULAR WEIGHTS' named entity 'ANALYSIS' named entity 'PYRROLIDINE' named entity 'INITIAL' named entity 'HELA CELL LINE' named entity 'FALCIPAIN' named entity 'INHIBITORS' named entity 'ANTIMALARIAL ACTIVITY' named entity 'STUDIES' named entity 'MOLECULES' named entity 'MODERATE' named entity 'PROPERTIES' named entity 'LOW' named entity 'SELECTIVITY' named entity 'ADMET' named entity 'ANALYSIS' named entity 'RESISTANT' named entity 'CHALCONE' named entity 'FREE ENERGY' named entity 'QUALITY' named entity 'CANDIDATE' named entity 'GROUP' named entity 'ADMET' named entity 'SYNTHESIZED' named entity 'BINDING' named entity 'REPORT' named entity 'MORPHOLINE' named entity 'PHYSICOCHEMICAL PROPERTIES' named entity 'P. FALCIPARUM' named entity 'KCAL' named entity 'TO IDENTIFY' named entity 'DOCKING' named entity 'PLASMEPSIN-2'

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