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 …
site of its macromolecular target (receptor) and estimates its binding affinity. This review …
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 …
potential biologically active compounds from millions of candidate within a short period. The …
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 …
worldwide, the scientific community has been under pressure to react and make progress in …
[HTML][HTML] Phytocompounds as potential inhibitors of SARS-CoV-2 Mpro and PLpro through computational studies
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 …
protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications; these viral …
Strengths and weaknesses of docking simulations in the SARS-CoV-2 era: the main protease (Mpro) case study
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 …
treat patients with COVID-19. Among the strategies for drug discovery, virtual screening …
In vitro and in silico studies of silver nanoparticles (AgNPs) from Allium sativum against diabetes
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 …
Allium sativum, characterized by UV–visible spectroscopy, FT-IR, SEM, HR-TEM, EDAX …
TRPC channels blockade abolishes endotoxemic cardiac dysfunction by hampering intracellular inflammation and Ca2+ leakage
N Tang, W Tian, GY Ma, X Xiao, L Zhou, ZZ Li… - Nature …, 2022 - nature.com
Intracellular Ca2+ dysregulation is a key marker in septic cardiac dysfunction; however,
regulation of the classic Ca2+ regulatory modules cannot successfully abolish this symptom …
regulation of the classic Ca2+ regulatory modules cannot successfully abolish this symptom …
[HTML][HTML] Structural comparison of the SARS CoV 2 spike protein relative to other human-infecting coronaviruses
ME Cueno, K Imai - Frontiers in medicine, 2021 - frontiersin.org
Coronaviruses (CoV) are enveloped positive-stranded RNA viruses and, historically, there
are seven known human-infecting CoVs with varying degrees of virulence. CoV attachment …
are seven known human-infecting CoVs with varying degrees of virulence. CoV attachment …
Synthesis, antitumor, and apoptosis-inducing activities of novel 5-arylidenethiazolidine-2, 4-dione derivatives: histone deacetylases inhibitory activity and molecular …
The antitumor activity of the newly synthesized 5-arylidenethiazolidine-2, 4-dione derivatives
18a–f and 19a–f was investigated, compared to doxorubicin (IC 50= 4.17–8.87 μM) and …
18a–f and 19a–f was investigated, compared to doxorubicin (IC 50= 4.17–8.87 μM) and …
Metformin inhibits human breast cancer cell growth by promoting apoptosis via a ROS-independent pathway involving mitochondrial dysfunction: pivotal role of …
Purpose Despite a growing body of evidence indicating a potential efficacy of the anti-
diabetic metformin as anti-cancer agent, the exact mechanism underlying this efficacy has …
diabetic metformin as anti-cancer agent, the exact mechanism underlying this efficacy has …