LEADER 05353nam 2201357z- 450 001 9910585940503321 005 20231214133650.0 035 $a(CKB)5600000000483077 035 $a(oapen)https://directory.doabooks.org/handle/20.500.12854/91184 035 $a(EXLCZ)995600000000483077 100 $a20202208d2022 |y 0 101 0 $aeng 135 $aurmn|---annan 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aFrom a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential 210 $aBasel$cMDPI - Multidisciplinary Digital Publishing Institute$d2022 215 $a1 electronic resource (234 p.) 311 $a3-0365-4753-3 311 $a3-0365-4754-1 330 $aThis 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. 517 $aFrom a Molecule to a Drug 606 $aMedicine$2bicssc 606 $aPharmacology$2bicssc 610 $aSARS-CoV-2 610 $abenzoic acid derivatives 610 $agallic acid 610 $amolecular docking 610 $areactivity parameters 610 $aselenoxide elimination 610 $aone-pot 610 $aimine-enamine 610 $areaction mechanism 610 $aDFT calculations 610 $aselenium 610 $aanti-inflammatory drugs 610 $aQSAR 610 $apain management 610 $acyclooxygenase 610 $amultitarget drug 610 $acannabinoid 610 $aneuropathic pain 610 $aclopidogrel 610 $aNMR study 610 $aoxone 610 $aperoxymonosulfate 610 $asodium halide 610 $athienopyridine 610 $adrug discovery 610 $aprecision medicine 610 $apharmacodynamics 610 $apharmacokinetics 610 $acoronavirus SARS-CoV-2 610 $aCOVID-19 610 $a3-chymotrypsin-like protease 610 $apyrimidonic pharmaceuticals 610 $amolecular dynamics simulations 610 $abinding free energy 610 $a?-carrageenan 610 $aantioxidant activity 610 $aBox-Behken 610 $aextraction 610 $aEucheuma gelatinae 610 $aphysic-chemistry 610 $arheology 610 $aquercetin 610 $aquercetin 3-O-glucuronide 610 $acisplatin 610 $anephrotoxicity 610 $acytoprotection 610 $alithium therapy 610 $aneurocytology 610 $atoxicology 610 $aneuroprotection 610 $achemoinformatics 610 $abig data 610 $amethadone hydrochloride 610 $apharmaceutical solutions 610 $adrug compounding 610 $ahigh performance liquid chromatography 610 $astability study 610 $amicrobiology 610 $afucoidan 610 $aalginate 610 $aL-selectin 610 $aE-selectin 610 $aMCP-1 610 $aICAM-1 610 $aTHP-1 macrophage 610 $amonocyte migration 610 $aprotein binding 610 $abreast milk 610 $aM/P ratio 610 $astatistical modeling 610 $amolecular descriptors 610 $achromatographic descriptors 610 $aaffinity chromatography 610 $aanti-ACE 610 $aanti-DPP-IV 610 $agastrointestinal digestion 610 $ain silico 610 $amolecular dynamics 610 $aparamyosin 610 $aseafood 610 $atarget fishing 615 7$aMedicine 615 7$aPharmacology 700 $aRibaudo$b Giovanni$4edt$01288351 702 $aOrian$b Laura$4edt 702 $aRibaudo$b Giovanni$4oth 702 $aOrian$b Laura$4oth 906 $aBOOK 912 $a9910585940503321 996 $aFrom a Molecule to a Drug: Chemical Features Enhancing Pharmacological Potential$93020750 997 $aUNINA