Discovering Potential Compounds for Venous Disease Treatment through Virtual Screening and Network Pharmacology Approach
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Published:2023-12-05
Issue:24
Volume:28
Page:7937
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ISSN:1420-3049
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Container-title:Molecules
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language:en
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Short-container-title:Molecules
Author:
Barrera-Vázquez Oscar Salvador1ORCID,
Escobar-Ramírez Juan Luis1,
Santiago-Mejía Jacinto1,
Carrasco-Ortega Omar Francisco1,
Magos-Guerrero Gil Alfonso1
Affiliation:
1. Department of Pharmacology, Faculty of Medicine, University National Autonomous of Mexico (UNAM), Mexico City 04510, Mexico
Abstract
Peripheral venous hypertension has emerged as a prominent characteristic of venous disease (VD). This disease causes lower limb edema due to impaired blood transport in the veins. The phlebotonic drugs in use showed moderate evidence for reducing edema slightly in the lower legs and little or no difference in the quality of life. To enhance the probability of favorable experimental results, a virtual screening procedure was employed to identify molecules with potential therapeutic activity in VD. Compounds obtained from multiple databases, namely AC Discovery, NuBBE, BIOFACQUIM, and InflamNat, were compared with reference compounds. The examination of structural similarity, targets, and signaling pathways in venous diseases allows for the identification of compounds with potential usefulness in VD. The computational tools employed were rcdk and chemminer from R-Studio and Cytoscape. An extended fingerprint analysis allowed us to obtain 1846 from 41,655 compounds compiled. Only 229 compounds showed pharmacological targets in the PubChem server, of which 84 molecules interacted with the VD network. Because of their descriptors and multi-target capacity, only 18 molecules of 84 were identified as potential candidates for experimental evaluation. We opted to evaluate the berberine compound because of its affordability, and extensive literature support. The experiment showed the proposed activity in an acute venous hypertension model.
Funder
División de Investigación, Facultad de Medicina, UNAM
Subject
Chemistry (miscellaneous),Analytical Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Molecular Medicine,Drug Discovery,Pharmaceutical Science
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