Abstract

COMPUTER-AIDED DRUGS DESIGN: ANALOGUES BASED DRUGS DESIGN AND DRUG DISCOVERY

*Priyanshu Mishra, Manoj Kumar Yadav, Shashikant Maury and Piyush Yadav

ABSTRACT

INTRODUCTION: The term analogy, derived from the Latin and Greek analogia, is used in natural science since 1791 to describe structural and functional similarity.[1] Extended to drugs, this definition implies that the analogue of an existing drug molecule shares chemical and therapeutic similarities with the original compound. The chemical design of analogues makes use of simple and traditional procedures of medicinal chemistry such as the synthesis of homologues, vinylogues, isosteres, positional isomers, optical isomers, transformation of ring systems, and the synthesis of twin drugs.[2-6] This report complements the IUPAC book series Analogue-based Drug Design (ABDD), which presently consists of two issued volumes.[7-8] and a third in press. While these books emphasize how ABDD has effectively contributed to the proliferation of marketed drugs, the present report instead conveys how ABDD- Associated basic research activities have additionally paved the way for several new avenues of drug design in general. The impact of the latter has the potential to become extremely beneficial as the pharmaceutical enterprise continues to roll into the future. Strategies relevant to prodrug design, identifying pharmacophores, addressing multiple drug resistance, and achieving targeted drug distribution will be discussed in detail. As background, our review begins with brief descriptions about paclitaxel and docetaxel, both of which served to firmly establish the field of microtubule-stabilizing agents. Bringing a new drug into the market is a costly process in terms of money, manpower, and time. Drug discovery and development takes an average of 10–15 years with an approximate cost of US$800 million to US$1.8 billion. Innovations in combinatorial chemistry that led to the increase of compound databases covering large chemical spaces aided in the expansion of drug discovery and the development of high-throughput screening (HTS).

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