Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods
Highlights•Repurposing existing drugs for new diseases is cost effective and time saving.•In
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …
silico methods are crucial for rapid drug screening in the early stages.•Machine learning …
Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs
The pandemic of novel coronavirus disease 2019 (COVID-19) has rampaged the world, with
more than 58.4 million confirmed cases and over 1.38 million deaths across the world by 23 …
more than 58.4 million confirmed cases and over 1.38 million deaths across the world by 23 …
Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning
Abstract Coronavirus disease 2019 (COVID-19) is a major threat worldwide due to its fast
spreading. As yet, there are no established drugs available. Speeding up drug discovery is …
spreading. As yet, there are no established drugs available. Speeding up drug discovery is …
The inherent flexibility of receptor binding domains in SARS-CoV-2 spike protein
Spike (S) protein is the primary antigenic target for neutralization and vaccine development
for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the …
for the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It decorates the …
BridgeDPI: a novel graph neural network for predicting drug–protein interactions
Motivation Exploring drug–protein interactions (DPIs) provides a rapid and precise approach
to assist in laboratory experiments for discovering new drugs. Network-based methods …
to assist in laboratory experiments for discovering new drugs. Network-based methods …
In silico drug repurposing carvedilol and its metabolites against SARS-CoV-2 infection using molecular docking and molecular dynamic simulation approaches
The pandemic of coronavirus disease 2019 (COVID-19) caused by the infection of severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a significant impact on …
Mesenchymal stem cell-derived extracellular vesicles carrying miRNA as a potential multi target therapy to COVID-19: an in silico analysis
IC Schultz, APS Bertoni, MR Wink - Stem Cell Reviews and Reports, 2021 - Springer
In the end of 2019 COVID-19 emerged as a new threat worldwide and this disease present
impaired immune system, exacerbated production of inflammatory cytokines, and …
impaired immune system, exacerbated production of inflammatory cytokines, and …
Advances in the computational landscape for repurposed drugs against COVID-19
I Aronskyy, Y Masoudi-Sobhanzadeh, A Cappuccio… - Drug Discovery …, 2021 - Elsevier
The COVID-19 pandemic has caused millions of deaths and massive societal distress
worldwide. Therapeutic solutions are urgently needed, but de novo drug development …
worldwide. Therapeutic solutions are urgently needed, but de novo drug development …
Revealing the molecular interplay of curcumin as Culex pipiens Acetylcholine esterase 1 (AChE1) inhibitor
Emergence of vector borne diseases has continued to take toll on millions of lives since its
inception. The use of insecticides began as vector control strategy in the early 1900's but the …
inception. The use of insecticides began as vector control strategy in the early 1900's but the …
Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics
WLM Alencar, T da Silva Arouche, AFG Neto… - Scientific Reports, 2022 - nature.com
The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its
high rate of contamination, propagation capacity, and lethality rate. In this work, we …
high rate of contamination, propagation capacity, and lethality rate. In this work, we …