Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review
VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …
clinical drug discovery, and various computational techniques and software programs are …
Overcoming cancer therapeutic bottleneck by drug repurposing
Ever present hurdles for the discovery of new drugs for cancer therapy have necessitated
the development of the alternative strategy of drug repurposing, the development of old …
the development of the alternative strategy of drug repurposing, the development of old …
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …
Application of computational biology and artificial intelligence in drug design
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …
expense. Booming computational approaches, including computational biology, computer …
Theory and applications of covalent docking in drug discovery: merits and pitfalls
The present art of drug discovery and design of new drugs is based on suicidal irreversible
inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition …
inhibitors. Covalent inhibition is the strategy that is used to achieve irreversible inhibition …
[HTML][HTML] Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is a more severe strain of
coronavirus (CoV) that was first emerged in China in 2019. Available antiviral drugs could …
coronavirus (CoV) that was first emerged in China in 2019. Available antiviral drugs could …
Crystal structure, Hirshfeld surface analysis and DFT studies of 5-(adamantan-1-yl)-3-[(4-chlorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole, a potential 11β-HSD1 …
(Adamantan-1-yl)-3-[(4-chlorobenzyl) sulfanyl]-4-methyl-4 H-1, 2, 4-triazole (4) was
identified as a potential 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor and …
identified as a potential 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitor and …
Therapeutic targeting of microtubule affinity‐regulating kinase 4 in cancer and neurodegenerative diseases
Microtubule affinity‐regulating kinase 4 (MARK4) is a member of the Ser/Thr protein kinase
family, phosphorylates the microtubule‐connected proteins and plays a vital role in causing …
family, phosphorylates the microtubule‐connected proteins and plays a vital role in causing …
The design and development of covalent protein-protein interaction inhibitors for cancer treatment
Protein-protein interactions (PPIs) are central to a variety of biological processes, and their
dysfunction is implicated in the pathogenesis of a range of human diseases, including …
dysfunction is implicated in the pathogenesis of a range of human diseases, including …
Discovery of anthocyanins from cranberry extract as pancreatic lipase inhibitors using a combined approach of ultrafiltration, molecular simulation and spectroscopy
L Xie, J Xie, Y Xu, W Chen - Food & function, 2020 - pubs.rsc.org
Obesity is a chronic disease that has been causing serious problems all over the world.
However, there is a lack of available therapeutic approaches to treat obesity. The FDA …
However, there is a lack of available therapeutic approaches to treat obesity. The FDA …