Roles of virtual screening and molecular dynamics simulations in discovering and understanding antimalarial drugs

SS Duay, RCY Yap, AL Gaitano III, JAA Santos… - International journal of …, 2023 - mdpi.com
Malaria continues to be a global health threat, with approximately 247 million cases
worldwide. Despite therapeutic interventions being available, patient compliance is a …

Support vector machine-based model for toxicity of organic compounds against fish

X Yu - Regulatory Toxicology and Pharmacology, 2021 - Elsevier
Predicting the toxicity of chemicals to various fish species through chemometric approach is
crucial for ecotoxicological assessment of existing as well as not yet synthesized chemicals …

Reduced bacterial resistance antibiotics with improved microbiota tolerance in human intestinal: Molecular design and mechanism analysis

M Du, Z Ren, Q Li, Q Pu, X Li, Y Qiu, Y Li - Journal of Hazardous Materials, 2023 - Elsevier
Antibiotic selectivity and bacterial resistance are critical global public health issues. We
constructed a multi-class machine learning model to study antibiotic effects on human …

[HTML][HTML] In silico antiprotozoal evaluation of 1, 4-naphthoquinone derivatives against chagas and leishmaniasis diseases using qsar, molecular docking, and ADME …

LS Prieto Cárdenas, KA Arias Soler… - Pharmaceuticals, 2022 - mdpi.com
Chagas and leishmaniasis are two neglected diseases considered as public health
problems worldwide, for which there is no effective, low-cost, and low-toxicity treatment for …

Application of Machine Learning in the Development of Fourth Degree Quantitative Structure–Activity Relationship Model for Triclosan Analogs Tested against …

R Marques de Souza Guimarães, IHP Vieira… - ACS …, 2024 - ACS Publications
Despite new therapies against malaria, this disease remains one of the main causes of
death affecting humanity. The phenomenon of resistance has caused concern as the drugs …

In-silico Design of Aryl and Aralkyl Amine-Based Triazolopyrimidine Derivatives with Enhanced Activity Against Resistant Plasmodium falciparum

ZY Ibrahim, A Uzairu, G Shallangwa, S Abechi - Chemistry Africa, 2021 - Springer
A blend of genetic algorithm with multiple linear regression (GA-MLR) method was utilized in
generating a quantitative structure–activity relationship (QSAR) model on the antimalarial …

Molecular modeling and design of some β-amino alcohol grafted 1, 4, 5-trisubstituted 1, 2, 3-triazoles derivatives against chloroquine sensitive, 3D7 strain of …

ZY Ibrahim, A Uzairu, GA Shallangwa, SE Abechi - Heliyon, 2021 - cell.com
Resistance nature of Plasmodium falciparum (P. falciparum) to the most effective
antimalarial drug, Artemisinin, intimidate the global goal of total eradication of malarial. In an …

[HTML][HTML] Genetic function algorithm (GFA) based QSAR, molecular design, and ADMET screening to assess the antimalarial potential of Amodiaquine derivatives

ZY Ibrahim, U Abdulfatai, S Ejeh, A Ajala, SN Adawara… - The Microbe, 2024 - Elsevier
The ongoing fight against endemic diseases is complicated by the increasing resistance of
malaria parasites to widely used drugs. As a result, the search for more effective antimalarial …

QSAR ANALYSIS USING SEMI-EMPIRICAL AM1 METHOD, MOLECULAR DOCKING, AND ADMET STUDIES OF CHALCONE DERIVATIVES AS ANTIMALARIAL …

MAS Kurniawan, MJ Baari - Jurnal Kimia Riset, 2023 - search.ebscohost.com
Malaria is a serious caused by protozoan parasites such as Plasmodium groups and has
fatal consequences for human health. The increase in the resistance of the Plasmodium …

Predicción del valor de concentración letal media, LC50 y del nivel de toxicidad de compuestos orgánicos para Daphnia Magna usando algoritmos de aprendizaje …

VP Pinos Vélez - 2021 - openaccess.uoc.edu
Las pruebas de toxicidad aguda para determinar la concentración letal media (CL50)
aplicadas en Daphnia Magna son ampliamente utilizadas para determinar el nivel de …