MoleculeA molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and molecule is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.
Diatomic moleculeDiatomic molecules () are molecules composed of only two atoms, of the same or different chemical elements. If a diatomic molecule consists of two atoms of the same element, such as hydrogen () or oxygen (), then it is said to be homonuclear. Otherwise, if a diatomic molecule consists of two different atoms, such as carbon monoxide () or nitric oxide (), the molecule is said to be heteronuclear. The bond in a homonuclear diatomic molecule is non-polar.
Covalent bondA covalent bond is a chemical bond that involves the sharing of electrons to form electron pairs between atoms. These electron pairs are known as shared pairs or bonding pairs. The stable balance of attractive and repulsive forces between atoms, when they share electrons, is known as covalent bonding. For many molecules, the sharing of electrons allows each atom to attain the equivalent of a full valence shell, corresponding to a stable electronic configuration. In organic chemistry, covalent bonding is much more common than ionic bonding.
Coordinate covalent bondIn coordination chemistry, a coordinate covalent bond, also known as a dative bond, dipolar bond, or coordinate bond is a kind of two-center, two-electron covalent bond in which the two electrons derive from the same atom. The bonding of metal ions to ligands involves this kind of interaction. This type of interaction is central to Lewis acid–base theory. Coordinate bonds are commonly found in coordination compounds. Coordinate covalent bonding is ubiquitous.
Chemical elementA chemical element is a chemical substance that cannot be broken down into other substances. The basic particle that constitutes a chemical element is the atom, and each chemical element is distinguished by the number of protons in the nuclei of its atoms, known as its atomic number. For example, oxygen has an atomic number of 8, meaning that each oxygen atom has 8 protons in its nucleus. This is in contrast to chemical compounds and mixtures, which contain atoms with more than one atomic number.
LeadLead is a chemical element with the symbol Pb (from the Latin plumbum) and atomic number 82. It is a heavy metal that is denser than most common materials. Lead is soft and malleable, and also has a relatively low melting point. When freshly cut, lead is a shiny gray with a hint of blue. It tarnishes to a dull gray color when exposed to air. Lead has the highest atomic number of any stable element and three of its isotopes are endpoints of major nuclear decay chains of heavier elements.
Chemical spaceChemical space is a concept in cheminformatics referring to the property space spanned by all possible molecules and chemical compounds adhering to a given set of construction principles and boundary conditions. It contains millions of compounds which are readily accessible and available to researchers. It is a library used in the method of molecular docking. A chemical space often referred to in cheminformatics is that of potential pharmacologically active molecules. Its size is estimated to be in the order of 1060 molecules.
Lead compoundA lead compound (ˈliːd, i.e. a "leading" compound, not to be confused with various compounds of the metallic element lead) in drug discovery is a chemical compound that has pharmacological or biological activity likely to be therapeutically useful, but may nevertheless have suboptimal structure that requires modification to fit better to the target; lead drugs offer the prospect of being followed by back-up compounds. Its chemical structure serves as a starting point for chemical modifications in order to improve potency, selectivity, or pharmacokinetic parameters.
Chemical bondA chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.
Covalent bond classification methodThe covalent bond classification (CBC) method is also referred to as the LXZ notation. It was published by M. L. H. Green in 1995 as a solution for the need to describe covalent compounds such as organometallic complexes in a way that is not prone to limitations resulting from the definition of oxidation state. Instead of simply assigning a charge to an atom in the molecule (i.e. the oxidation state), the covalent bond classification method analyzes the nature of the ligands surrounding the atom of interest, which is often a transition metal.
Small moleculeIn molecular biology and pharmacology, a small molecule or micromolecule is a low molecular weight (≤ 1000 daltons) organic compound that may regulate a biological process, with a size on the order of 1 nm. Many drugs are small molecules; the terms are equivalent in the literature. Larger structures such as nucleic acids and proteins, and many polysaccharides are not small molecules, although their constituent monomers (ribo- or deoxyribonucleotides, amino acids, and monosaccharides, respectively) are often considered small molecules.
Drug discoveryIn the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or by serendipitous discovery, as with penicillin. More recently, chemical libraries of synthetic small molecules, natural products or extracts were screened in intact cells or whole organisms to identify substances that had a desirable therapeutic effect in a process known as classical pharmacology.
Lead dioxideLead(IV) oxide, commonly known as lead dioxide, is the inorganic compound with the formula PbO2. It is an oxide where lead is in an oxidation state of +4. It is a dark-brown solid which is insoluble in water. It exists in two crystalline forms. It has several important applications in electrochemistry, in particular as the positive plate of lead acid batteries. Lead dioxide has two major polymorphs, alpha and beta, which occur naturally as rare minerals scrutinyite and plattnerite, respectively.
Network covalent bondingA network solid or covalent network solid (also called atomic crystalline solids or giant covalent structures) is a chemical compound (or element) in which the atoms are bonded by covalent bonds in a continuous network extending throughout the material. In a network solid there are no individual molecules, and the entire crystal or amorphous solid may be considered a macromolecule. Formulas for network solids, like those for ionic compounds, are simple ratios of the component atoms represented by a formula unit.
Drug testA drug test is a technical analysis of a biological specimen, for example urine, hair, blood, breath, sweat, or oral fluid/saliva—to determine the presence or absence of specified parent drugs or their metabolites. Major applications of drug testing include detection of the presence of performance enhancing steroids in sport, employers and parole/probation officers screening for drugs prohibited by law (such as cocaine, methamphetamine, and heroin) and police officers testing for the presence and concentration of alcohol (ethanol) in the blood commonly referred to as BAC (blood alcohol content).
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Hypervalent moleculeIn chemistry, a hypervalent molecule (the phenomenon is sometimes colloquially known as expanded octet) is a molecule that contains one or more main group elements apparently bearing more than eight electrons in their valence shells. Phosphorus pentachloride (), sulfur hexafluoride (), chlorine trifluoride (), the chlorite () ion, and the triiodide () ion are examples of hypervalent molecules. Hypervalent molecules were first formally defined by Jeremy I. Musher in 1969 as molecules having central atoms of group 15–18 in any valence other than the lowest (i.
White leadWhite lead is the basic lead carbonate 2PbCO3·Pb(OH)2. It is a complex salt, containing both carbonate and hydroxide ions. White lead occurs naturally as a mineral, in which context it is known as hydrocerussite, a hydrate of cerussite. It was formerly used as an ingredient for lead paint and a cosmetic called Venetian ceruse, because of its opacity and the satiny smooth mixture it made with dryable oils. However, it tended to cause lead poisoning, and its use has been banned in most countries.
DrugA drug is any chemical substance that causes a change in an organism's physiology or psychology when consumed. Drugs are typically distinguished from food and substances that provide nutritional support. Consumption of drugs can be via inhalation, injection, smoking, ingestion, absorption via a patch on the skin, suppository, or dissolution under the tongue. In pharmacology, a drug is a chemical substance, typically of known structure, which, when administered to a living organism, produces a biological effect.
Potency (pharmacology)In pharmacology, potency is a measure of a drug's biological activity expressed in terms of the dose required to produce a pharmacological effect of given intensity. A highly potent drug (e.g., fentanyl, clonazepam, risperidone, benperidol, bumetanide) evokes a given response at low concentrations, while a drug of lower potency (e.g. morphine, alprazolam, ziprasidone, haloperidol, furosemide) evokes the same response only at higher concentrations. Higher potency does not necessarily mean greater effectiveness or more side effects.
