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Cell membranes are complex structures able to contain the main elements of the cell and to protect them from the external surroundings, becoming the most fundamental interface in Biology. The main subject of this book is the study of the structure and characteristics of lipid membranes in a wide variety of environments, ranging from simple phospholipid membranes to complex systems including proteins, peptides, or oncogenes as well as the analysis of the interactions of the membrane components with small molecules and drugs. The scope of this book is to provide recent developments on membrane structure, composition and function by means of theoretical and experimental techniques, some of them combining computer simulations with available data obtained at the laboratory.This Special Issue aims to report brand new key contributions to the field and also to give an overview about the connection between experiments and computer simulations, addressing fundamental aspects and applied research in biological membranes, with particular attention paid to the applications of computer modeling and simulation to medicine.

Research & information: general --- Biology, life sciences --- Biochemistry --- peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic --- n/a

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Cell membranes are complex structures able to contain the main elements of the cell and to protect them from the external surroundings, becoming the most fundamental interface in Biology. The main subject of this book is the study of the structure and characteristics of lipid membranes in a wide variety of environments, ranging from simple phospholipid membranes to complex systems including proteins, peptides, or oncogenes as well as the analysis of the interactions of the membrane components with small molecules and drugs. The scope of this book is to provide recent developments on membrane structure, composition and function by means of theoretical and experimental techniques, some of them combining computer simulations with available data obtained at the laboratory.This Special Issue aims to report brand new key contributions to the field and also to give an overview about the connection between experiments and computer simulations, addressing fundamental aspects and applied research in biological membranes, with particular attention paid to the applications of computer modeling and simulation to medicine.

peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic --- n/a

Choose an application

• Reference Manager
• EndNote
• RefWorks (Direct export to RefWorks)

Cell membranes are complex structures able to contain the main elements of the cell and to protect them from the external surroundings, becoming the most fundamental interface in Biology. The main subject of this book is the study of the structure and characteristics of lipid membranes in a wide variety of environments, ranging from simple phospholipid membranes to complex systems including proteins, peptides, or oncogenes as well as the analysis of the interactions of the membrane components with small molecules and drugs. The scope of this book is to provide recent developments on membrane structure, composition and function by means of theoretical and experimental techniques, some of them combining computer simulations with available data obtained at the laboratory.This Special Issue aims to report brand new key contributions to the field and also to give an overview about the connection between experiments and computer simulations, addressing fundamental aspects and applied research in biological membranes, with particular attention paid to the applications of computer modeling and simulation to medicine.

Research & information: general --- Biology, life sciences --- Biochemistry --- peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic --- peptide --- MD --- GUV --- LUV --- azo-amino acid --- KRas-4B --- mutation --- post-translational modification --- HVR --- anionic plasma membrane --- signaling --- cholesterol --- model membranes --- molecular dynamics --- calorimetry --- Schiff base --- imine --- benzimidazole --- 2,4-dihydroxybenzaldehyde --- neutron reflectometry --- X-ray reflectometry --- small-angle neutron scattering --- small-angle X-ray scattering --- molecular dynamics simulations --- scattering length density profile --- phospholipid membrane --- phosphatidylserine --- cancer cells --- MD simulation --- membrane permeability --- withaferin A --- withanone --- CAPE --- artepillin C --- membrane elasticity --- red blood cells --- hemodynamics --- hemorheology --- microfluidics --- benzothiadiazine derivatives --- drug design --- KCNE3 --- structural dynamics --- lipid bilayers --- molecular dynamics simulation --- membrane mimetic

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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.

Medicine --- Pharmacology --- 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

Choose an application

• Reference Manager
• EndNote
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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.

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