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Cardiovascular Drugs: an Insight of In Silico Drug Design Tools

  • Review Article
  • Published:
Journal of Pharmaceutical Innovation Aims and scope Submit manuscript

Abstract

Purposes

Cardiovascular diseases (CVDs) are the most prominent killer in the twenty-first century. The success of promising therapeutics for CVDs is challenging, as traditional treatments are not cost-effective or efficient in curing CVDs. Computer-aided drug design (CADD) has egressed as an effective means of formulating drugs to treat several diseases, and their applications have a promising role in day to day in drug discovery.

Methods

This review focuses on discussing the potential application of CADD approaches in developing new therapeutic molecules related to the prevention of CVDs. Also, it describes the various approaches involved in CADD techniques ranging from structure-based to ligand-based drug design. In this perspective, an extensive literature survey was carried out to understand the potential application of CADD to develop new therapeutic entities to treat CVDs.

Results

CADD approaches have been implemented by both the pharmaceutical industry and regulatory agencies. The application of CADD programs such as quantum mechanics and molecular modeling studies have accelerated the progress of the new drug development process against CVDs. In silico, ADMET models can predict the pharmacokinetic properties to select the effectiveness and bioavailability of new molecules.

Conclusion

The computational tools or drug design software play a crucial role in improving drug discovery and development in the pharmaceutical industry. CADD can assist researchers in studying interactions between drug molecules and receptors. Thus, CADD will be helpful for the discovery and a better understanding of new drug entities.

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Abbreviations

ADMET:

Adsorption, distribution, metabolism, excretion, toxicity

CADD:

Computer-Aided Drug Design

CAMD:

Computer-Assisted Molecular Design

CiPA:

Comprehensive in vitro Proarrhythmia Assay

CVDs:

Cardiovascular diseases

EM:

Cryo-electron microscopy

EMA:

European Medicines Agency

FDA:

Food and Drug Administration

GR:

Glucocorticoid receptor

LBDD:

Ligand-based drug design

NMR:

Nuclear Magnetic Resonance

QSAR:

Quantitative structure-activity relationship

QSP:

Quantitative systems pharmacology

RAAS:

Renin-angiotensin-aldosterone system

SAR:

Structural activity relationship

SAXS:

Small-angle X-ray scattering

SBDD:

Structure-based drug design

TLRs:

Toll-like receptors

TKIs:

Tyrosine kinase inhibitors

WHO:

World Health Organization

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Acknowledgements

We would like to acknowledge the Department of Biotechnology (DBT) and Department of Science and Technology (DST) under the Ministry of Science and Technology, Government of India, New Delhi, India (No.-BT/PR25613/NER/95/1266/2017, dated Sep.18th 2019).

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  1. Life Sciences Division, Institute of Advanced Study in Science and Technology, Guwahati, Assam, 781035, India

    Himangshu Sarma & Rajlakshmi Devi

  2. Department of Pharmacy, Tripura University (A Central University), Suryamaninagar, Agartala, Tripura, India

    Mohan Upadhyaya & Bitu Gogoi

  3. Girijananda Chowdhury Institute of Pharmaceutical Science, Guwahati, Assam, India

    Mayuri Phukan & Pallabi Kashyap

  4. Department of Pharmacy, Regional Institute of Paramedical and Nursing Sciences, Aizawl, Mizoram, India

    Bhanita Das

  5. Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, Assam, 786004, India

    Hemanta Kumar Sharma

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Sarma, H., Upadhyaya, M., Gogoi, B. et al. Cardiovascular Drugs: an Insight of In Silico Drug Design Tools. J Pharm Innov 17, 1484–1509 (2022). https://doi.org/10.1007/s12247-021-09587-w

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