In silico methods and tools for drug discovery
Sign Up to like & getrecommendations! Published in 2021 at "Computers in biology and medicine"
DOI: 10.1016/j.compbiomed.2021.104851
Abstract: In the past, conventional drug discovery strategies have been successfully employed to develop new drugs, but the process from lead identification to clinical trials takes more than 12 years and costs approximately $1.8 billion USD… read more here.
Keywords: methods tools; silico methods; drug; drug discovery ... See more keywords
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113378
Abstract: Abstract Non-pharmaceutical fentanyls (NPFs) are synthetic substances analogous to fentanyl that have not been approved for medical use. Their clandestine synthesis involves chemical modification of an existing drug, which may cause unpredictable pharmacological effects. New… read more here.
Keywords: characterization; silico methods; spectroscopy; fentanyls evaluation ... See more keywords
In silico methods in forensic science: Quantum chemistry and multivariate analysis applied to infrared spectra of new amphetamine- and cathinone-derived psychoactive substances
Sign Up to like & getrecommendations! Published in 2018 at "Forensic Chemistry"
DOI: 10.1016/j.forc.2018.03.006
Abstract: Abstract Identifying new psychoactive substances in a reliable manner is an exciting idea in forensic science. In this work, we apply in silico methods to recognize classes of drugs. We calculate the infrared spectra of… read more here.
Keywords: forensic science; psychoactive substances; silico methods; chemistry ... See more keywords
New prediction methods for solubility parameters based on molecular sigma profiles using pharmaceutical materials
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Pharmaceutics"
DOI: 10.1016/j.ijpharm.2018.05.033
Abstract: Graphical abstract Figure. No Caption available. &NA; Solubility parameters have been applied extensively in the chemical and pharmaceutical sciences. Particularly attractive is calculation of solubility parameters based on chemical structure and recently, new in silico… read more here.
Keywords: silico methods; new prediction; parameters based; solubility ... See more keywords
Advanced in silico methods for the development of anti-leishmaniasis and anti-trypanosomiasis agents.
Sign Up to like & getrecommendations! Published in 2018 at "Current medicinal chemistry"
DOI: 10.2174/0929867325666181031093702
Abstract: Leishmaniasis and trypanosomiasis occur primarily in undeveloped countries and account for millions of deaths and disability-adjusted life years. Limited therapeutic options, high toxicity of chemotherapeutic drugs and the emergence of drug resistance associated with these… read more here.
Keywords: leishmaniasis; anti trypanosomiasis; silico methods; anti leishmaniasis ... See more keywords
Review on In silico Methods, High-throughput Screening Techniques, and Cell Culture Based In Vitro Assays for SARS-CoV-2..
Sign Up to like & getrecommendations! Published in 2022 at "Current medicinal chemistry"
DOI: 10.2174/0929867329666220627121416
Abstract: The COVID-19 outbreak caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) continues to have high incidence and mortality rate globally. To meet the increasingly growing demand for new therapeutic drugs and vaccines, researchers… read more here.
Keywords: review; silico methods; vitro assays; methods high ... See more keywords
Editorial: In silico Methods for Drug Design and Discovery
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.00612
Abstract: Department of Pharmacy, University of Pisa, Pisa, Italy, 2 Laboratory of Molecular Modeling, Chemistry Department, Federal University of Lavras, Lavras, Brazil, Department of Chemistry, Faculty of Science, University of Hradec Kralove, Kralove, Czechia, DIFACQUIM Research… read more here.
Keywords: silico methods; chemistry; methods drug; university ... See more keywords
Investigation of the Differences in Antithrombin to Heparin Binding among Antithrombin Budapest 3, Basel, and Padua Mutations by Biochemical and In Silico Methods
Sign Up to like & getrecommendations! Published in 2021 at "Biomolecules"
DOI: 10.3390/biom11040544
Abstract: Antithrombin (AT) is a serine protease inhibitor, its activity is highly accelerated by heparin. Mutations at the heparin-binding region lead to functional defect, type II heparin-binding site (IIHBS) AT deficiency. The aim of this study… read more here.
Keywords: silico methods; differences antithrombin; heparin binding; investigation differences ... See more keywords
Design and Prediction of Aptamers Assisted by In Silico Methods
Sign Up to like & getrecommendations! Published in 2023 at "Biomedicines"
DOI: 10.3390/biomedicines11020356
Abstract: An aptamer is a single-stranded DNA or RNA that binds to a specific target with high binding affinity. Aptamers are developed through the process of systematic evolution of ligands by exponential enrichment (SELEX), which is… read more here.
Keywords: prediction aptamers; aptamers assisted; assisted silico; silico methods ... See more keywords
Development of New Potential Inhibitors of β1 Integrins through In Silico Methods—Screening and Computational Validation
Sign Up to like & getrecommendations! Published in 2022 at "Life"
DOI: 10.3390/life12070932
Abstract: Integrins are transmembrane receptors that play a critical role in many biological processes which can be therapeutically modulated using integrin blockers, such as peptidomimetic ligands. This work aimed to develop new potential β1 integrin antagonists… read more here.
Keywords: integrins silico; potential inhibitors; development new; silico methods ... See more keywords