Molecular simulations required to target novel and potent inhibitors of cancer invasion

ABSTRACT

Introduction

Computer-aided drug design (CADD) is a computational approach used to discover, develop, and analyze drugs and active molecules with similar biochemical properties. Molecular simulation technology has significantly accelerated drug research and reduced manufacturing costs. It is an optimized drug discovery method that greatly improves the efficiency of novel drug development processes.

Areascovered

This review discusses the development of molecular simulations of effective cancer inhibitors and traces the main outcomes of in silico studies by introducing representative categories of six important anticancer targets. The authors provide views on this topic from the perspective of both medicinal chemistry and artificial intelligence, indicating the major challenges and predicting trends.

Expert opinion

The goal of introducing CADD into cancer treatment is to realize a highly efficient, accurate, and desired approach with a high success rate for identifying potent drug candidates. However, the major challenge is the lack of a sophisticated data-filtering mechanism to verify bottom data from mixed-quality references. Consequently, despite the continuous development of algorithms, computer power, and interface optimization, specific data filtering mechanisms will become an urgent and crucial issue in the future.

KEYWORDS:

• Molecular simulation
• Target inhibitors
• Cancer invasion
• Medicinal Chemistry

Article highlights

• Computer-aided drug design (CADD) is a computational approach to aid the discovery, development, and analysis of drugs and active molecules with similar biochemical properties.

• Molecular simulation technology has significantly accelerated drug research as well as reduced manufacturing costs.

• The aims behind the introduction of CADD into cancer treatment is to realize a highly efficient, accurate, and desired approach with a high success rate for identifying potent drug candidates.

• Following decades of research, various cancer inhibitors have now been developed. Nevertheless, despite the development of novel therapies, cancer treatment remains a major challenge with an unmet need for novel, highly efficient, and low-toxicity anticancer drugs.

• Despite the continuous development of algorithms, computer power, and interface optimization, specific data filtering mechanisms will become an urgent and popular research topic in the future.

Declaration of interest

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.

Reviewer disclosures

Peer reviewers on this manuscript have no relevant financial or other relationships to disclose.

Additional information

Funding

This paper was not funded.