In silico drug design strategies for discovering novel tuberculosis therapeutics

ABSTRACT

Introduction

Tuberculosis remains a significant concern in global public health due to its intricate biology and propensity for developing antibiotic resistance. Discovering new drugs is a protracted and expensive endeavor, often spanning over a decade and incurring costs in the billions. However, computer-aided drug design (CADD) has surfaced as a nimbler and more cost-effective alternative. CADD tools enable us to decipher the interactions between therapeutic targets and novel drugs, making them invaluable in the quest for new tuberculosis treatments.

Areas covered

In this review, the authors explore recent advancements in tuberculosis drug discovery enabled by in silico tools. The main objectives of this review article are to highlight emerging drug candidates identified through in silico methods and to provide an update on the therapeutic targets associated with Mycobacterium tuberculosis.

Expert opinion

These in silico methods have not only streamlined the drug discovery process but also opened up new horizons for finding novel drug candidates and repositioning existing ones. The continued advancements in these fields hold great promise for more efficient, ethical, and successful drug development in the future.

GRAPHICAL ABSTRACT

KEYWORDS:

• Tuberculosis
• anti-tubercular compounds
• drug discovery
• computer-aided drug design
• structure-based drug design
• ligand-based drug design
• molecular docking

Article highlights

• Tuberculosis remains a formidable challenge in global public health due to its complex biology and tendency to develop antibiotic resistance.

• Traditional drug discovery methods are time-consuming and costly, often taking over a decade and incurring expenses in the billions.

• Computer-aided drug design (CADD) offers a promising solution, enabling researchers to decode interactions between therapeutic targets and potential drugs.

• This review explores recent advancements in tuberculosis drug discovery facilitated by in silico tools, highlighting emerging drug candidates and therapeutic targets.

• In silico methods not only expedite the drug discovery process but also present opportunities for identifying new drug candidates and repurposing existing ones, promising a more efficient and ethical approach to drug development.

Declaration of interest

The authors have no other 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 apart from those disclosed.

Reviewer disclosures

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

Additional information

Funding

FR Pavan acknowledges financial support from the São Paulo Research Foundation (FAPESP, Brazil) via Grant number: #01664–1. The authors were also funded in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES) – Finance Code 001. The authors also declare support via the fellowship of research productivity (PQ) granted by the National Council for Scientific and Technological Development (CNPq) via fellowship no (PQ CNPq: 305408/2022–4).