Table of Contents
What is meant by rational drug design?
Rational drug design refers to designing drug molecules that bind to a target (e.g. protein, nucleic acid). It relies on prior knowledge of the structure, function, and mechanism of the target, thereby avoiding random testing of thousands of molecules.
How does computer aided drug design work?
Computer-aided drug design uses computational approaches to discover, develop, and analyze drugs and similar biologically active molecules. The ligand-based computer-aided drug discovery (LB-CADD) approach involves the analysis of ligands known to interact with a target of interest.
What is affinity of drug?
Affinity can be defined as the extent or fraction to which a drug binds to receptors at any given drug concentration or the firmness with which the drug binds to the receptor. The mathematical model of affinity of a drug for the receptor was first described by Irving Langmuir Kenakin (2004).
What is the difference between sensitivity and selectivity?
Selectivity is the quality of a response that can be achieved without interference for any other substance. Sensitivity is how low can you detect the substance of interest. The best analytical method offers the highest sensitivity and highest selectivity.
What is the first step of rational drug design?
The first step in the discovery process of a new drug is the identification of the lead compound. The modern research tendency is to avoid the synthesis of new molecules based on chemical intuition, which is time and cost consuming, and instead to apply in silico rational drug design.
Where can I find Pharmacophores?
The pharmacophore can be relatively easily identified if the 3D structure structure is available for several ligands bound to the same binding site of the same protein by aligning the features of all the ligands and finding their largest common arrangement, referred to as the common pharmacophore (CP).
Which is better sensitivity or specificity?
The more sensitive a test, the less likely an individual with a negative test will have the disease and thus the greater the negative predictive value. The more specific the test, the less likely an individual with a positive test will be free from disease and the greater the positive predictive value.
What is the purpose of de novo design approach?
De novo drug design (DNDD) refers to the design of novel chemical entities that fit a set of constraints using computational growth algorithms [7]. The word “de novo” means “from the beginning”, indicating that, with this method, one can generate novel molecular entities without a starting template [8].
What does de novo mean in biology?
A genetic alteration that is present for the first time in one family member as a result of a variant (or mutation) in a germ cell (egg or sperm) of one of the parents, or a variant that arises in the fertilized egg itself during early embryogenesis. Also called de novo variant, new mutation, and new variant.
What is drug-induced hepatotoxicity?
Hepatotoxicity (from hepatic toxicity) implies chemical-driven liver damage. Drug-induced liver injury is a cause of acute and chronic liver disease caused specifically by medications. The liver plays a central role in transforming and clearing chemicals and is susceptible to the toxicity from these agents.
Is there a cluster of hepatitis of unknown etiology in the US?
During October 2021–February 2022, a cluster of children with hepatitis of unknown etiology and adenovirus infection was identified in the United States. On April 21, after reports of similar cases in other countries, CDC advised clinicians to report patients aged <10 years with hepatitis of unknown etiology to public health authorities.
Are there any recent cases of hepatitis in children under 10?
The states and CDC are looking broadly (including hepatitis cases of unknown origin in children under 10 years of age, since October, 2021), so this number may go up or down as CDC and states review medical charts and learn more. *These may not be recent cases of hepatitis being reported.
What are the different types of drug-induced hepatitis?
There can be three types of drug-induced hepatitis. (A) viral hepatitis is the most common, where histological features are similar to acute viral hepatitis. (B) in focal or non-specific hepatitis, scattered foci of cell necrosis may accompany lymphocytic infiltration.