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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| Materialtyp: | Online |
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| Språk: | engelska |
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MDPI - Multidisciplinary Digital Publishing Institute
2022
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| Länkar: | ONIX_20220812_9783036547534_63 |
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| _version_ | 1869525140653473792 |
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| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-91184 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2022 |
| publishDateRange | 2022 |
| publishDateSort | 2022 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-911842024-03-31T13:08:12Z From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential Ribaudo, Giovanni Orian, Laura 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 n/a thema EDItEUR::M Medicine and Nursing thema EDItEUR::M Medicine and Nursing::MK Medical specialties, branches of medicine::MKG Pharmacology 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. 2022-08-12T12:48:42Z 2022-08-12T12:48:42Z 2022 book ONIX_20220812_9783036547534_63 9783036547534 9783036547541 https://directory.doabooks.org/handle/20.500.12854/91184 eng image/jpeg Attribution 4.0 International https://mdpi.com/books/pdfview/book/5830 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-0365-4754-1 10.3390/books978-3-0365-4754-1 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783036547534 9783036547541 234 Basel open access |
| spellingShingle | 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 n/a thema EDItEUR::M Medicine and Nursing thema EDItEUR::M Medicine and Nursing::MK Medical specialties, branches of medicine::MKG Pharmacology From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
| title | 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_short | From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential |
| title_sort | from a molecule to a drug chemical features enhancing pharmacological potential |
| topic | 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 n/a thema EDItEUR::M Medicine and Nursing thema EDItEUR::M Medicine and Nursing::MK Medical specialties, branches of medicine::MKG Pharmacology |
| topic_facet | 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 n/a thema EDItEUR::M Medicine and Nursing thema EDItEUR::M Medicine and Nursing::MK Medical specialties, branches of medicine::MKG Pharmacology |
| url | ONIX_20220812_9783036547534_63 |