Santiago Bolivar Avila

• PhD of Chemistry Science National University of Rosario-Argentina. Ms.c Pharmaceutical Chemistry University of Cartagena ,Chemist Universidad del Atlantico
• PhD Student at National University of Rosario

This document discusses the importance of validating docking methodologies in molecular research. It presents theoretical aspects that highlight how validation contributes to the reliability and accuracy of results when studying interactions between molecules and protein targets. Additionally, practical steps for performing validation using the sof...

Rosacea is a chronic dermatological condition that currently lacks a clear treatment approach due to an uncomprehensive knowledge of its pathogenesis. The main obstacle lies in understanding its etiology and the mode of action of the different drugs used. This study aims to clarify these aspects by employing drug repositioning. Using an in silico a...

An efficient and straightforward route toward the isatin-type natural product melosatin A is reported, employing a trisubstituted aniline as a key intermediate. The latter was synthesized in 4 steps and 60% overall yield from eugenol, through its regioselective nitration, sequentially followed by a Williamson methylation, an olefin cross-metathesis...

The development of dual agents is a modern approach in biomedical sciences, particularly in targets associated with diseases such as Parkinson's disease. With this aim, we perform a screening supported by theoretical calculations of natural products derived from the plant's secondary metabolism using NaturAr databases (curated under ADMET parameter...

Breast cancer is a pathology of high incidence in the female population worldwide. The identification of chemical compounds of natural and synthetic origin constitutes a tool in the identification of selective and effective structures as cytotoxic agents. In this in silico study, 3 potential cytotoxic agents of plant origin were identified from the...

A simple protocol designed for non-bioinformaticians to perform molecular docking of single molecules into protein entities in order to evaluate potential affinity values for proteins of interest.

El receptor D3 Dopamina, surge como una potencial alternativa en la búsqueda de moléculas enfocadas a enfermedades neurodegenerativas, por tal fin, en el siguiente trabajo se presentan los resultados obtenidos en un estudio de cribado virtual y ADMET de ligandos naturales de origen fúngico y bactericida. Se obtiene que el ligando NPA002045 (Saponac...

La necesidad de explorar potenciales targets en patologías neurodegenerativas como la enfermedad de Parkinson constituye el principal foco de los estudios biomédicos, en el presente trabajo se evaluaron 100 moléculas de origen natural como potenciales agentes duales al receptor μ opioide y D3 Dopamina, obteniéndose así 15 ligandos afines a estos re...

Entre los distintos retos actuales de la química medicinal esta la obtención de moléculas bioactivas con una alta selectividad en distintas dianas terapéuticas, la reincidencia de enfermedades desatendidas como el dengue, revierte la necesidad de explorar estructuras moleculares de origen natural y que cumpla con una selectividad marcada en los dis...

Among the different current challenges of medicinal chemistry is the obtaining of bioactive molecules with high selectivity in different therapeutic targets, the recurrence of neglected diseases such as dengue, revives the need to explore molecular structures of natural origin and that comply with a marked selectivity in the different targets. The...

Waltherione F was totally synthesized in seven steps and 31% overall yield from 2-nitro-3-methylanisole without the use of protecting groups. Key steps in the sequence were a Suzuki−Miyaura coupling to attach the n-octyl chain and a microwave-promoted cyclization of an acetonyl anthranilate to give the heterocyclic core whose 3-OH was O-methylated....

The molecular structures of these alkaloids were optimized by applying the density theory (DFT) using the Gaussian 09W® program, and later molecular coupling was performed using the Autodock Vina program and Autodock Tools using the Lamarckian Genetic Algorithm (LGA). The molecular coupling of these compounds resulted in the following results: Voac...

Las estructuras moleculares de estos alcaloides fueron optimizadas aplicando teoría del funcional de la densidad (DFT) utilizando el programa Gaussian 09W®, y posteriormente se realizó el docking molecular utilizando el programa Autodock Vina y Autodock Tools usando el algoritmo Genético Lamarckiano (LGA). Del acoplamiento molecular de estos compue...

The transmission of Dengue virus (DENV) and Chikungunya virus (CHIKV) has increased worldwide, due in part to the lack of a specific antiviral treatment. For this reason, the search for compounds with antiviral potential, either as licensed drugs or in natural products, is a research priority. The objective of this study was to identify some of the...

Although some drugs used today have been successfully used against a number of human cancers, including childhood leukemia and some solid tumors, most of these solid tumors, such as malignant carcinomas are very difficult to cure. An additional problem that has been observed in some cases, an increase in the resistance of cancer to the anticancer d...

Responding to the need to find new, more effective and safe therapeutic alternatives to treat the clinical conditions associated with inflammatory processes and attempting to exploit the ethnobotanical richness of the Colombian Caribbean Coast, we evaluated the anti-inflammatory potential of seven total ethanolic extracts of botanical species widel...

Caribbean Colombian flora has long been used to treat diseases, Trichilia hirta is a species conventionally used by patients to treatment the cancer(1). In this work, a bioguided fractionation of the ethanolic extract of T. hirta seeds was performed based on its cytotoxic activity on the MDA-MB-231 breast cancer cell line, as well as the cancer cel...

The Aedes aegypti mosquito is related to the transmission of diseases such as dengue, chikungunya, yellow fever and Zika, among others. Control larvae of this vector has been made through the use of the organophosphorus compound known as synthetic Temephos. In the present study the biological activity of total ethanol extract of seeds of the specie...

El cáncer de mama, es el más diagnosticado en mujeres a nivel mundial, convirtiéndolo en un grave problema de salud pública, en el año 2012 se diagnosticaron 1.7 millones de nuevos casos (1). Sumado a lo anterior, la mayoría de los tumores sólidos, entre ellos, los carcinomas malignos de seno, son resistentes a la quimioterapia, dificultándose su t...