Sterols and triterpenoids as potential anti-inflammatories: Molecular docking studies for binding to some enzymes involved in inflammatory pathways

Journal of Molecular Graphics & Modelling
Marco A Loza-Mejía, Juan Rodrigo Salazar

Abstract

Triterpenes and sterols are good candidates for the development of anti-inflammatory drugs and use in chemoprevention or chemotherapy of cancer via the interaction with therapeutic targets related to inflammation, such as COX-1 and -2; LOX-5; MPO, PLA2 and i-NOS. In this study, we use molecular docking to evaluate the potential binding of a database of selected sterol and triterpenoid compounds with several skeletons against enzymes related to inflammation to propose structural requirements beneficial for anti-inflammatory activity that can be used for the design of more potent and selective anti-inflammatory and antitumor drugs. Our results suggest that the substitution pattern is important and that there is an important relationship between the class of sterol or triterpenoid skeleton and enzyme binding.

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Citations

May 23, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sabina LachowiczStanisław Pluta
Apr 9, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Juan Rodrigo SalazarDiego Soto-Cabrera
Apr 14, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sabina Lachowicz, Jan Oszmiański
Nov 23, 2017·Frontiers in Chemistry·Shaodan ChenYizhen Xie
Aug 27, 2021·The Journal of Pharmacy and Pharmacology·Norman UrregoLeonardo Castellanos
Sep 2, 2021·Journal of Biomolecular Structure & Dynamics·Elkin Sanabria-ChanagaJuan Rodrigo Salazar

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