NDLI: Discovery of New Hits as Antitrypanosomal Agents by In Silico and In Vitro Assays Using Neolignan-Inspired Natural Products from Nectandra leucantha

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Discovery of New Hits as Antitrypanosomal Agents by In Silico and In Vitro Assays Using Neolignan-Inspired Natural Products from Nectandra leucantha

Content Provider	MDPI
Author	Araujo, Sheila Sousa, Fernanda Costa-Silva, Thais Tempone, Andre Lago, João Honorio, Kathia
Copyright Year	2021
Description	In the present study, the phytochemical study of the n-hexane extract from flowers of Nectandra leucantha (Lauraceae) afforded six known neolignans (1–6) as well as one new metabolite (7), which were characterized by analysis of NMR, IR, UV, and ESI-HRMS data. The new compound 7 exhibited potent activity against the clinically relevant intracellular forms of T. cruzi (amastigotes), with an $IC_{50}$ value of 4.3 μM and no observed mammalian cytotoxicity in fibroblasts $(CC_{50}$ > 200 μM). Based on the results obtained and our previous antitrypanosomal data of 50 natural and semi-synthetic related neolignans, 2D and 3D molecular modeling techniques were employed to help the design of new neolignan-based compounds with higher activity. The results obtained from the models were important to understand the main structural features related to the biological response of the neolignans and to aid in the design of new neolignan-based compounds with better biological activity. Therefore, the results acquired from phytochemical, biological, and in silico studies showed that the integration of experimental and computational techniques consists of a powerful tool for the discovery of new prototypes for development of new drugs to treat CD.
Starting Page	4116
e-ISSN	14203049
DOI	10.3390/molecules26144116
Journal	Molecules
Issue Number	14
Volume Number	26
Language	English
Publisher	MDPI
Publisher Date	2021-07-06
Access Restriction	Open
Subject Keyword	Molecules Integrative and Complementary Medicine Chagas Disease Trypanosoma Cruzi Neolignans Drug Design in Silico in Vitro Assays
Content Type	Text
Resource Type	Article

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