From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential
This book collects contributions published in the Special Issue “From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential” and dealing with successful stories of drug improvement or design using classic protocols, quantum mechanical mechanistic investigation, or hybrid approa...
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Year of Publication: | 2022 |
Language: | English |
Physical Description: | 1 electronic resource (234 p.) |
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Ribaudo, Giovanni edt From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential From a Molecule to a Drug Basel MDPI - Multidisciplinary Digital Publishing Institute 2022 1 electronic resource (234 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier This book collects contributions published in the Special Issue “From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential” and dealing with successful stories of drug improvement or design using classic protocols, quantum mechanical mechanistic investigation, or hybrid approaches such as QM/MM or QM/ML (machine learning). In the last two decades, computer-aided modeling has strongly supported scientists’ intuition to design functional molecules. High-throughput screening protocols, mainly based on classical mechanics’ atomistic potentials, are largely employed in biology and medicinal chemistry studies with the aim of simulating drug-likeness and bioactivity in terms of efficient binding to the target receptors. The advantages of this approach are quick outcomes, the possibility of repurposing commercially available drugs, consolidated protocols, and the availability of large databases. On the other hand, these studies do not intrinsically provide reactivity information, which requires quantum mechanical methodologies that are only applicable to significantly smaller and simplified systems at present. These latter studies focus on the drug itself, considering the chemical properties related to its structural features and motifs. Overall, such simulations provide necessary insights for a better understanding of the chemistry principles that rule the diseases at the molecular level, as well as possible mechanisms for restoring the physiological equilibrium. English Medicine bicssc Pharmacology bicssc SARS-CoV-2 benzoic acid derivatives gallic acid molecular docking reactivity parameters selenoxide elimination one-pot imine-enamine reaction mechanism DFT calculations selenium anti-inflammatory drugs QSAR pain management cyclooxygenase multitarget drug cannabinoid neuropathic pain clopidogrel NMR study oxone peroxymonosulfate sodium halide thienopyridine drug discovery precision medicine pharmacodynamics pharmacokinetics coronavirus SARS-CoV-2 COVID-19 3-chymotrypsin-like protease pyrimidonic pharmaceuticals molecular dynamics simulations binding free energy β-carrageenan antioxidant activity Box-Behken extraction Eucheuma gelatinae physic-chemistry rheology quercetin quercetin 3-O-glucuronide cisplatin nephrotoxicity cytoprotection lithium therapy neurocytology toxicology neuroprotection chemoinformatics big data methadone hydrochloride pharmaceutical solutions drug compounding high performance liquid chromatography stability study microbiology fucoidan alginate L-selectin E-selectin MCP-1 ICAM-1 THP-1 macrophage monocyte migration protein binding breast milk M/P ratio statistical modeling molecular descriptors chromatographic descriptors affinity chromatography anti-ACE anti-DPP-IV gastrointestinal digestion in silico molecular dynamics paramyosin seafood target fishing 3-0365-4753-3 3-0365-4754-1 Orian, Laura edt Ribaudo, Giovanni oth Orian, Laura oth |
language |
English |
format |
eBook |
author2 |
Orian, Laura Ribaudo, Giovanni Orian, Laura |
author_facet |
Orian, Laura Ribaudo, Giovanni Orian, Laura |
author2_variant |
g r gr l o lo |
author2_role |
HerausgeberIn Sonstige Sonstige |
title |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
spellingShingle |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_full |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_fullStr |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_full_unstemmed |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_auth |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_alt |
From a Molecule to a Drug |
title_new |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
title_sort |
from a molecule to a drug: chemical features enhancing pharmacological potential |
publisher |
MDPI - Multidisciplinary Digital Publishing Institute |
publishDate |
2022 |
physical |
1 electronic resource (234 p.) |
isbn |
3-0365-4753-3 3-0365-4754-1 |
illustrated |
Not Illustrated |
work_keys_str_mv |
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status_str |
n |
ids_txt_mv |
(CKB)5600000000483077 (oapen)https://directory.doabooks.org/handle/20.500.12854/91184 (EXLCZ)995600000000483077 |
carrierType_str_mv |
cr |
is_hierarchy_title |
From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
author2_original_writing_str_mv |
noLinkedField noLinkedField noLinkedField |
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1787548684527861762 |
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