05353nam 2201357z- 450 991058594050332120231214133650.0(CKB)5600000000483077(oapen)https://directory.doabooks.org/handle/20.500.12854/91184(EXLCZ)99560000000048307720202208d2022 |y 0engurmn|---annantxtrdacontentcrdamediacrrdacarrierFrom a Molecule to a Drug: Chemical Features Enhancing Pharmacological PotentialBaselMDPI - Multidisciplinary Digital Publishing Institute20221 electronic resource (234 p.)3-0365-4753-3 3-0365-4754-1 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.From a Molecule to a DrugMedicinebicsscPharmacologybicsscSARS-CoV-2benzoic acid derivativesgallic acidmolecular dockingreactivity parametersselenoxide eliminationone-potimine-enaminereaction mechanismDFT calculationsseleniumanti-inflammatory drugsQSARpain managementcyclooxygenasemultitarget drugcannabinoidneuropathic painclopidogrelNMR studyoxoneperoxymonosulfatesodium halidethienopyridinedrug discoveryprecision medicinepharmacodynamicspharmacokineticscoronavirus SARS-CoV-2COVID-193-chymotrypsin-like proteasepyrimidonic pharmaceuticalsmolecular dynamics simulationsbinding free energyβ-carrageenanantioxidant activityBox-BehkenextractionEucheuma gelatinaephysic-chemistryrheologyquercetinquercetin 3-O-glucuronidecisplatinnephrotoxicitycytoprotectionlithium therapyneurocytologytoxicologyneuroprotectionchemoinformaticsbig datamethadone hydrochloridepharmaceutical solutionsdrug compoundinghigh performance liquid chromatographystability studymicrobiologyfucoidanalginateL-selectinE-selectinMCP-1ICAM-1THP-1 macrophagemonocyte migrationprotein bindingbreast milkM/P ratiostatistical modelingmolecular descriptorschromatographic descriptorsaffinity chromatographyanti-ACEanti-DPP-IVgastrointestinal digestionin silicomolecular dynamicsparamyosinseafoodtarget fishingMedicinePharmacologyRibaudo Giovanniedt1288351Orian LauraedtRibaudo GiovanniothOrian LauraothBOOK9910585940503321From a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential3020750UNINA