QSAR-based virtual screening of natural products database for identification of potent antimalarial hits

LT Ferreira, JVB Borba, JT Moreira-Filho, A Rimoldi… - Biomolecules, 2021 - mdpi.com
With about 400,000 annual deaths worldwide, malaria remains a public health burden in
tropical and subtropical areas, especially in low-income countries. Selection of drug …

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

L Zhang, D Fourches, A Sedykh, H Zhu… - Journal of chemical …, 2013 - ACS Publications
Quantitative structure–activity relationship (QSAR) models have been developed for a data
set of 3133 compounds defined as either active or inactive against P. falciparum. Because …

Structure-based virtual screening approach reveals natural multi-target compounds for the development of antimalarial drugs to combat drug resistance

B Naik, N Gupta, P Godara, V Srivastava… - Journal of …, 2023 - Taylor & Francis
Compared to the previous year, there has been an increase of nearly 2 million malaria
cases in 2021. The emergence of drug-resistant strains of Plasmodium falciparum, the most …

In-silico combinatorial design and pharmacophore modeling of potent antimalarial 4-anilinoquinolines utilizing QSAR and computed descriptors

N Parihar, S Nandi - SpringerPlus, 2015 - Springer
There are very few studies for combinatorial library design and high throughput screening of
4-anilinoquinoline antimalarial compounds having activities against parasitic strain of P …

Prioritization of anti-malarial hits from nature: chemo-informatic profiling of natural products with in vitro antiplasmodial activities and currently registered anti-malarial …

SA Egieyeh, J Syce, SF Malan, A Christoffels - Malaria Journal, 2016 - Springer
Background A large number of natural products have shown in vitro antiplasmodial
activities. Early identification and prioritization of these natural products with potential for …

The current status of antimalarial drug research with special reference to application of QSAR models

P Kumar Ojha, K Roy - Combinatorial Chemistry & High …, 2015 - ingentaconnect.com
Malaria, the most virulent parasitic disease, has become a devastating health problem in
tropical and subtropical regions, especially in Africa, due to favorable temperature and …

Recent advances in quantitative structure–activity relationship models of antimalarial drugs

PK Ojha, V Kumar, J Roy, K Roy - Expert Opinion on Drug …, 2021 - Taylor & Francis
Introduction Due to emerging resistance to the first-line artemisinin-based antimalarials and
lack of efficient vaccines and limited chemotherapeutic alternatives, there is an urgent need …

Deep Learning-driven research for drug discovery: Tackling Malaria

BJ Neves, RC Braga, VM Alves… - PLoS computational …, 2020 - journals.plos.org
Malaria is an infectious disease that affects over 216 million people worldwide, killing over
445,000 patients annually. Due to the constant emergence of parasitic resistance to the …

QSAR modeling, docking and ADMET studies for exploration of potential anti-malarial compounds against Plasmodium falciparum

T Qidwai - In Silico Pharmacology, 2017 - Springer
Abstract Development of resistance in the Plasmodium falciparum to Artemisinin, the most
effective anti-malarial compound, threatens malaria elimination tactics. To gain more …

QSAR and docking based semi-synthesis and in vivo evaluation of artemisinin derivatives for antimalarial activity

D Kumar Yadav, S Dhawan, A Chauhan… - Current drug …, 2014 - ingentaconnect.com
To screen the active antimalarial novel artemisinin derivatives, a QSAR modeling approach
was used. QSAR model showed high correlation (r2= 0.83 and rCV2= 0.81) and indicated …