Artificial intelligence, big data and machine learning approaches in precision medicine & drug discovery

A Nayarisseri, R Khandelwal, P Tanwar… - Current drug …, 2021 - ingentaconnect.com
Artificial Intelligence revolutionizes the drug development process that can quickly identify
potential biologically active compounds from millions of candidate within a short period. The …

Challenges and advances in computational docking: 2009 in review

E Yuriev, M Agostino… - Journal of Molecular …, 2011 - Wiley Online Library
Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking, and approach with molecular dynamics, RMSD, RMSF, H …

AM da Fonseca, BJ Caluaco, JMC Madureira… - Molecular …, 2024 - Springer
Abstract Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …

Prediction of novel inhibitors of the main protease (M-pro) of SARS-CoV-2 through consensus docking and drug reposition

A Gimeno, J Mestres-Truyol, MJ Ojeda-Montes… - International journal of …, 2020 - mdpi.com
Since the outbreak of the COVID-19 pandemic in December 2019 and its rapid spread
worldwide, the scientific community has been under pressure to react and make progress in …

In vitro and in silico studies of silver nanoparticles (AgNPs) from Allium sativum against diabetes

D Jini, S Sharmila, A Anitha, M Pandian… - Scientific Reports, 2022 - nature.com
In the present study, the silver nanoparticles (AgNPs) were synthesized from the bulbs of
Allium sativum, characterized by UV–visible spectroscopy, FT-IR, SEM, HR-TEM, EDAX …

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji… - Scientific reports, 2023 - nature.com
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …

Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study

MA Llanos, ME Gantner, S Rodriguez… - Journal of Chemical …, 2021 - ACS Publications
The scientific community is working against the clock to arrive at therapeutic interventions to
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …

[HTML][HTML] Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies

M Rudrapal, I Celik, S Chinnam, MA Ansari… - Saudi Journal of …, 2022 - Elsevier
The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main
protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral …

An operationally simple, one‐pot, convenient synthesis, and in vitro anti‐inflammatory activity of some new spirotriazolotriazine derivatives

AM El‐Saghier, SS Enaili, A Abdou… - Journal of …, 2024 - Wiley Online Library
The wide biological actions of triazolotriazine hybrids, benzene‐sulfonamide derivatives,
exhibit a good chance of displaying in vitro anti‐inflammatory effects. An operationally …

Unveiling the functional epitopes of cobra venom cytotoxin by immunoinformatics and epitope-omic analyses

JJ Hiu, JKY Fung, HS Tan, MKK Yap - Scientific Reports, 2023 - nature.com
Approximate 70% of cobra venom is composed of cytotoxin (CTX), which is responsible for
the dermonecrotic symptoms of cobra envenomation. However, CTX is generally low in …