Quantitative structure–activity relationship (QSAR) study predicts small-molecule binding to RNA structure

Z Cai, M Zafferani, OM Akande… - Journal of medicinal …, 2022 - ACS Publications
The diversity of RNA structural elements and their documented role in human diseases
make RNA an attractive therapeutic target. However, progress in drug discovery and …

Alkyl and Aryl Derivatives Based on p-Coumaric Acid Modification and Inhibitory Action against Leishmania braziliensis and Plasmodium falciparum

SP Lopes, LM Yepes, Y Pérez-Castillo, SM Robledo… - Molecules, 2020 - mdpi.com
In low-income populations, neglected diseases are the principal cause of mortality. Of these,
leishmaniasis and malaria, being parasitic, protozoan infections, affect millions of people …

A Novel Automated Framework for QSAR Modeling of Highly Imbalanced Leishmania High-Throughput Screening Data

O Casanova-Alvarez, A Morales-Helguera… - Journal of Chemical …, 2021 - ACS Publications
In silico prediction of antileishmanial activity using quantitative structure–activity relationship
(QSAR) models has been developed on limited and small datasets. Nowadays, the …

Development of predictive classification models for whole cell antimycobacterial activity of benzothiazinones

S Schieferdecker, FA Bernal, KP Wojtas… - Journal of Medicinal …, 2022 - ACS Publications
Nitrobenzothiazinones (BTZs) are a very potent class of antibiotics against Mycobacterium
tuberculosis. However, relationships between their structural properties and whole cell …

Virtual screening based on QSAR and molecular docking of possible inhibitors targeting chagas CYP51

J Cotuá, H LLinás, S Cotes - Journal of Chemistry, 2021 - Wiley Online Library
Chagas is a neglected tropical disease caused by the parasite Trypanosoma cruzi with no
effective treatment in all its forms. There is a need to find more effective therapeutic …

A QSAR Study for Antileishmanial 2-Phenyl-2, 3-dihydrobenzofurans

FA Bernal, TJ Schmidt - Molecules, 2023 - mdpi.com
Leishmaniasis, a parasitic disease that represents a threat to the life of millions of people
around the globe, is currently lacking effective treatments. We have previously reported on …

[HTML][HTML] Optimization of physicochemical properties is a strategy to improve drug-likeness associated with activity: Novel active and selective compounds against …

MT Varela, M Amaral, MM Romanelli… - European Journal of …, 2022 - Elsevier
Trypanosoma cruzi is the causing agent of Chagas disease, a parasitic infection without
efficient treatment for chronic patients. Despite the efforts, no new drugs have been …

Recent advances on computational approach towards potential drug discovery against leishmaniasis

T Joshi, P Sharma, T Joshi, S Mathpal… - … and prevention of …, 2021 - Elsevier
Leishmaniasis is a complex disease; it is classified under neglected diseases and it causes
significant health problems in many developing countries. Even though some drugs are …

Molecular modeling studies of Indoline Scaffold derivatives as PD‐1/PD‐L1 pathway inhibitors by QSAR, molecular docking and molecular dynamics simulation …

JB Tong, P Gao, XC Xiao, Y Liu, HY Xu - ChemistrySelect, 2024 - Wiley Online Library
In recent years, blocking the interaction of programmed cell death receptor‐1 (PD‐1) and
programmed cell death ligand‐1 (PD‐L1) has been recognized as one of the promising …

[HTML][HTML] Discovery of new TLR7 agonists by a combination of statistical learning-based QSAR, virtual screening, and molecular dynamics

A Abiri, M Rezaei, MH Zeighami, Y Vaezpour… - Informatics in Medicine …, 2021 - Elsevier
Search for new antiviral medications has surged in the past two years due to the COVID-19
crisis. Toll-like receptor 7 (TLR7) is among one of the most important TLR proteins of innate …