From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential

• Autore: Ribaudo Giovanni
• Pubblicazione: Basel, : MDPI - Multidisciplinary Digital Publishing Institute, 2022
• Descrizione fisica: 1 online resource (234 p.)
• Soggetto topico: Medicine and Nursing; Pharmacology
• Soggetto non controllato: 3-chymotrypsin-like protease; affinity chromatography; alginate; anti-ACE; anti-DPP-IV; anti-inflammatory drugs; antioxidant activity; benzoic acid derivatives; big data; binding free energy; Box-Behken; breast milk; cannabinoid; chemoinformatics; chromatographic descriptors; cisplatin; clopidogrel; coronavirus SARS-CoV-2; COVID-19; cyclooxygenase; cytoprotection; DFT calculations; drug compounding; drug discovery; E-selectin; Eucheuma gelatinae; extraction; fucoidan; gallic acid; gastrointestinal digestion; high performance liquid chromatography; ICAM-1; imine-enamine; in silico; L-selectin; lithium therapy; M/P ratio; MCP-1; methadone hydrochloride; microbiology; molecular descriptors; molecular docking; molecular dynamics; molecular dynamics simulations; monocyte migration; multitarget drug; n/a; nephrotoxicity; neurocytology; neuropathic pain; neuroprotection; NMR study; one-pot; oxone; pain management; paramyosin; peroxymonosulfate; pharmaceutical solutions; pharmacodynamics; pharmacokinetics; physic-chemistry; precision medicine; protein binding; pyrimidonic pharmaceuticals; QSAR; quercetin; quercetin 3-O-glucuronide; reaction mechanism; reactivity parameters; rheology; SARS-CoV-2; seafood; selenium; selenoxide elimination; sodium halide; stability study; statistical modeling; target fishing; thienopyridine; THP-1 macrophage; toxicology; β-carrageenan
• Persona (resp. second.): OrianLaura; RibaudoGiovanni
• Sommario/riassunto: 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.
• Altri titoli varianti: From a Molecule to a Drug
• Titolo autorizzato: From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910585940503321
• Lo trovi qui: Univ. Federico II