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Lead Compound Optimization Service

2015-12-23
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Medicilon Medicinal Chemistry Service Project

Medicilon has completed dozens of drug R&D cooperation projects with domestic and foreign customers, and has successfully discovered multiple preclinical drug candidates. Medicilon’s medicinal chemistry team can provide customers with the following services: view details

Feasibility assessment of new drug targets

High-throughput screening and discovery of active compounds based on structural design

Discovery of active compounds to lead compounds

Optimization of lead compounds to determination of preclinical drug candidates

Computer-aided drug design

Research on structure-activity relationship

Contact us (email: marketing@medicilon.com.cn Tel: 02158591500)

Lead Compound Optimization Service

Medicinal Chemistry Process

A lead compound is a compound with pharmacological or biological activity. It can be used to develop new drugs, and its chemical structure can be further optimized to improve the pharmacodynamics, selectivity, and pharmacokinetic properties. Lead compounds can be found through high-throughput screenings, or lead compounds can be found through secondary metabolites of natural products. The newly discovered lead compounds may have certain defects, such as insufficient activity, unstable chemical structure, high toxicity, poor selectivity, and unreasonable pharmacokinetic properties, etc., and chemical optimization is required to improve the drug resistance enough to carry out biological The degree of trials or clinical trials, and then further optimization to develop it into an ideal drug, this process is called lead compound optimization.

Lead compound optimization definition: structural modification or modification of the lead compound to reduce the defects of the lead compound (inadequate activity, unstable chemical structure, high toxicity, poor selectivity, and unreasonable pharmacokinetic properties).

Lead compound optimization goal: improve efficacy, pharmacokinetics, physicochemical properties, safety

Pathways and methods of lead compound discovery in new drug development

(1) Screen and discover the lead compound from natural biological active substances: the antimalarial drug artemisinin.

(2) The lead compound was discovered on the basis of biochemistry or pharmacology: the antipyretic and analgesic indomethacin.

(3) The lead compound was found in the metabolite of the drug: the sedative hypnotic oxazepam.

(4) The lead compound was found from the observation of the clinical toxic and side effects of the drug: the diuretic hydrochlorothiazide.

(5) The intermediate synthesized from the drug is used as a precursor: the anti-tuberculosis drug isoniazid.

(6) Lead compound randomly selected and discovered by accident: antitumor drug cisplatin.

(7) Lead compounds are obtained by combinatorial chemistry.

Lead compound optimization method

(1) General methods of optimization: splitting, joining together to form twin drugs, local modifications including switching rings, homologous transformations, introducing olefinic bonds, large groups, changing the electrical properties of groups, etc.

(2) The principle of bioelectronic isosterism

(3) Prodrug principle

(4) Soft medicine and hard medicine

(5) Research on quantitative structure-activity relationship

(6) Three-dimensional quantitative structure-activity relationship and computer-aided drug design

New drug research is divided into two stages

(1) New drug research and development: The main task is to discover lead compounds and optimize the structure of lead compounds.

(2) Drug development: The main tasks are preclinical research and clinical research.

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