Techniques and Tools for in Silico Drug Design for The Development of Anticancer Drugs

Abstract

This review focuses on different techniques used in the in-silico drug design, such as molecular modeling, molecular docking, pharmacophore mapping, QSAR, and more, and also highlights and looks at how these techniques are being used to create new potential anticancer drugs for their effective cancer treatments. Most of the article studies focus on In-silico approaches only but rarely on the In-silico approach used to develop anticancer drugs with effective targets. Cancer, which is caused by pathophysiological changes in the normal process of cell division, has become a serious disorder that kills a lot of people every year all over the world. Recently, more than 19.3 million (19,300,000) new instances of cancer were identified and reported; based on the available data, this will result in almost 10 million fatalities in 2020. The necessity and desire for powerful medications to treat various malignancies have been sparked by the persistently rising occurrences of cancer worldwide, resulting in millions of deaths each year. Developing new anticancer drugs is a high priority for researchers and medical professionals, and designing these anticancer drugs is challenging, expensive, and time-consuming. In-silico drug design, also known as computer-aided drug discovery/design (CADD) approaches, have been created to get around these restrictions and manage massive amounts of emerging data. It is possible to use computational tools to aid in the design of experiments and, more crucially, to clarify the links between structure and activity that underlie drug discovery and lead optimization techniques. To design effective new drugs, one should understand the molecular processes that cause cancer on the molecular level. In silico drug design is a powerful tool for understanding these molecular processes and developing new and effective anticancer drugs. Keywords: , , , , , Quantitative Structure-Activity Relationship, and Virtual screening.