Updates on Drug Designing Approach Through Computational Strategies: a Review

Abstract

The drug discovery and development (DDD) process in pursuit of novel drug candidates is a challenging procedure requiring lots of time and resources. Therefore, computer-aided drug design (CADD) methodologies are used extensively to promote proficiency in drug development in a systematic and time-effective manner. The point in reference is SARS-CoV-2 which has emerged as a global pandemic. In the absence of any confirmed drug moiety to treat the infection, the science fraternity adopted hit and trial methods to come up with a lead drug compound. This article is an overview of the virtual methodologies, which assist in finding novel hits and help in the progression of drug development in a short period with a specific medicinal solution.

Plain Language Summary

An extensive survey of technological applications in drug discovery and development, encompassing offline and online approaches, is presented in this review. The span of research issues that can be tackled using these advances is vast, opening new horizons for future innovations. The article is designed to incite further research investments into drug development procedures and bridge existing research voids by outlining multiple pharmaceutical products that resulted from employing systematic computational methodologies.

Tweetable abstract

The DDD process in pursuit of novel drug candidates is a challenging procedure requiring lots of time and resources. This article provides an overview of virtual approaches, which speedup the development of an effective drug molecule in a time effective manner.

Keywords:

• computer-aided drug discovery
• drug targets
• medicinal
• molecular docking
• molecular dynamic
• repurposing

Acknowledgments

The authors thank the R&D wing of Integral University, Lucknow, India, for the support to execute the research.

Author contributions

I Azad has carried out the analysis, designed the study and wrote the first draft of the article. N Ahmad and AR Khan conceptualized the idea and improved the hypothesis. I Azad and T Khan edited the draft and finalized the article. Y Akhter coordinated the study.

Financial & competing interests disclosure

The authors have no relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript. This includes employment, consultancies, honoraria, stock ownership or options, expert testimony, grants or patents received or pending, or royalties.

No writing assistance was utilized in the production of this manuscript.