RASYONEL İLAÇ TASARIMINDA MOLEKÜLER MEKANİK VE MOLEKÜLER DİNAMİK YÖNTEMLERİN KULLANILMA AMACI

Year 2020, , 334 - 355, 31.05.2020

Dilara Eren , İsmail Yalçın

https://doi.org/10.33483/jfpau.688351

Cited By: 2

Abstract

Amaç: Bu derlemenin amacı Rasyonel İlaç Tasarımında kullanılan Moleküler Mekanik ve Moleküler Dinamik yöntemlerinin incelenmesi, yöntemlerin temelinin araştırılması, avantaj ve dezavantajlarının ortaya konmasını sağlamaktır.

Sonuç ve Tartışma: Yeni ilaç etken maddesi keşfi Farmasötik Kimya’nın temel ilgi alanıdır. Yeni ilaç etken maddesi keşfinde kullanılan Bilgisayar Destekli İlaç Tasarımı Yöntemleri günümüzde dikkat çeken yöntemlerdir. Bu yöntemler arasında kullanılan Moleküler Dinamik (MD) moleküller ve atomların bir araya gelerek etkileştikleri sitemin zaman içindeki gelişimini tahmin etmekte kullanılan bir bilgisayar simülasyon (benzetim) metodudur ve MD’nin dayandığı temel fikir moleküllerin zamana bağlı veya zamandan bağımsız mikroskobik davranışlarını simülasyonlarla gözlemleyerek oluşabilecek biyolojik aktiviteyi tahmin edilebilmeyi mümkün kılmaktır. 1970’lerden beri moleküler dinamik proteinler ve nükleik asitler gibi makromoleküllerin dinamik ve yapısal özellikleriyle ilgili çalışmalarda yaygın olarak kullanılmaktadır. Moleküler Mekanik ise moleküler sistemleri modellemek için klasik mekanik metotları kullanan, sistemin molekül içi ve moleküller arası enerjilerini “kuvvet alanları” oluşturarak hesaplama yöntemidir. Yeni ilaç etken maddesi keşfi zorlayıcı, zaman gerektiren ve pahalı bir süreçtir. Bu sürecin daha kolay hale gelmesi, daha az zaman ve emek harcayarak ve daha ucuz bir şekilde yürütülebilmesi için Moleküler Dinamik ve Moleküler Mekanik Yöntemler ağırlıklı çalışmalar yapılması yararlı olacaktır.

Keywords

moleküler dinamik, moleküler mekanik, moleküler modelleme, rasyonel ilaç tasarımı, yeni ilaç keşfi

THE AIM OF IMPLEMENTATION OF THE MOLECULAR MECHANIC AND THE MOLECULAR DYNAMIC METHODS IN RATIONAL DRUG DESIGN

Abstract

Objective: In this rewiev, ıt’s aimed to view the Molcular Dynamics and Molecular Mechanics methods to use in Rational Drug Design, research the basics, exhibit the advantages and disadvantages of these methods.

Result and Discussion: The discovery of drug active substance is the main research interest of the Pharmaceuthical Chemistry. Computer Aided Drug Design Methods are used in the discovery of new drug active substances are the methods attract attention. Molecular Dynamics is the computituonal simulation method to predict the development of the system that molecules and atoms interact together over time. The basic idea is to make it possible to predict the biological activity that may occur by observing the time dependent or time independent microscopic behavior of molecules. Since 1970’s it’s been widely used in studies of the dynamic and structural properties of macromolecules such as proteins & nucleic acids. Molecular Mechanics is the method of calculating the intramolecular and intermolecular energies of the system by creating force fields by using classical mechanical methods to model molecular systems. The discovery of new drug is challenging, time consuming and expensive process. These studies should be conducted in order to make this process easier, cheaper, to spend less time and effort.

Keywords

molecular dynamics, molecular mechanics, molecular modelling, new drug design, rational drug design

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