Презентация Molecular Modeling — A Modern Approach to Drug Discovery

Молекулярное моделирование – современный подход к разработке лекарств. Принципы молекулярного моделирования. Разработка лекарств. Применение молекулярного моделирования.

Molecular modeling principles
Drug discovery
Molecular modeling applications
Molecular modeling in drug discovery

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Molecular modeling principles


The determination of a low-energy conformation for a given force field can be the final goal of the computation.

Minimization of Josacine structure


Molecule – a central object of molecular modeling.

Molecular Mechanics: a mechanical system where the particles are connected by bonds.

piracetam,molecular mechanics, пирацетам, молекулярная механика


Quantum chemistry: a system of electrons and nucleus that obeys the quantum mechanics laws.

piracetam,quantum chemistry, пирацетам,квантовая химия


Drug discovery

Drug discovery includes four stages:

  1. target identification and validation
  2. lead identification
  3. lead optimization
  4. biological testing

Target selection

Target selection is based on information about human diseases and the biological processes that lead to a particular disease.

target selection, drug discovery, разработка лекарств, выбор мишени

Anaplastic lymphoma kinase – enzyme encoded by the ALK gene that can be oncogenic

Identification of a suitable lead molecule (potential drug)

It is achieved through screening of available chemical compound libraries and natural products.

Crizotinib, кризотиниб, lead molecule, ведущее соединение

Crizotinib – anti-cancer drug, ALK inhibitor

Optimization of a lead molecule

The purpose is to acquire molecules with demanded properties.

Structure of Aspirin Acetylated Cyclooxygenase-1 in Complex with Diclofenac

Testing of lead compounds

This stage includes investigating of different characteristics, studies in animals, clinical tests.

HIV-1 proteinase complexed with Saquinavir

Molecular modeling applications

Generation of chemical structure

Chlorpropamide, хлорпропамид, chemical structure

Chlorpropamide – anti-diabetic drug

Visualization of molecular structure

Vildagliptin, Вилдаглиптин, wire

Vildagliptin, Вилдаглиптин, sticks

Vildagliptin, Вилдаглиптин, ball-and-stick, шаростержневая

Vildagliptin, Вилдаглиптин, spacefill, масштабная, cpk
spacefill (CPK)

Vildagliptin – anti-diabetic drug

Determination of molecular properties

  • Monte Carlo method
  • Molecular dynamics

Josacine structure

Molecular modeling in drug discovery

Discovery of cannabinoid analogues for therapeutic use

Tetrahydrocannabinol, Тетрагидроканнабинол, тгк

Cannabicyclol, cbl, tetrahydrocannabinol analogues, аналоги тетрагидроканнабинола
Cannabicyclol (CBL)

Cannabidivarin, cbdv, tetrahydrocannabinol analogues, аналоги тетрагидроканнабинола
Cannabidivarin (CBDV)

Structural based drug design of HIV-1 Protease

HIV-1 proteinase complexed with Saquinavir

Molecular modeling approaches to anti-angiogenic cancer therapeutics

Structure of the human anaplastic lymphoma kinase in complex with Crizotinib