The Art of Drug Design and Process Chemistry

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Year : 2025 | Volume : | : | Page : –
    By

    Mohd. Wasiullah,

  • Piyush Yadav,

  • Sushil Yadav,

  • Roshan Yadav,

  1. Principal, Department of Pharmacy, Prasad Institute Technology, Jaunpur, Uttar Pradesh, India
  2. Academic Head, Department of Pharmacy, Prasad Institute of Technology, Jaunpur, Uttar Pradesh, India
  3. Assistant Professor, Department of Pharmacy, Prasad Institute of Technology, Jaunpur, Uttar Pradesh, India
  4. Scholar, Department of Pharmacy, Prasad Institute of Technology, Jaunpur, Uttar Pradesh, India

Abstract

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The creation of safe and efficient medications depends heavily on the art of drug design and process chemistry. This multidisciplinary discipline designs and optimizes drug candidates for therapeutic uses by fusing the concepts of biology, chemistry, and engineering. Researchers can develop compounds with particular pharmacological activity by using logical drug design techniques if they have a thorough understanding of the molecular targets implicated in disease pathways. By making it easier to predict molecular interactions and properties, computational techniques significantly improve the drug discovery process. These theoretical concepts are then translated into workable synthesis pathways, purification techniques, and scale-up procedures that are necessary to produce pharmaceuticals by process chemistry. This article delves into the complexities of process chemistry and drug design, examining the core ideas and real- world uses that spur innovation in Pharmaceutical Development.

Keywords: Drug design, Rational drug design, De novo design, Pharmacophore

How to cite this article:
Mohd. Wasiullah, Piyush Yadav, Sushil Yadav, Roshan Yadav. The Art of Drug Design and Process Chemistry. International Journal of Bioinformatics and Computational Biology. 2025; ():-.
How to cite this URL:
Mohd. Wasiullah, Piyush Yadav, Sushil Yadav, Roshan Yadav. The Art of Drug Design and Process Chemistry. International Journal of Bioinformatics and Computational Biology. 2025; ():-. Available from: https://journals.stmjournals.com/ijbcb/article=2025/view=0


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References

  1. Alonso H, Bliznyuk AA, Gready JE. Combining docking and molecular dynamic simulations in drug design. Medicinal research reviews. 2006 Sep;26(5):531-68.
  2. Keserü GM, Makara GM. The influence of lead discovery strategies on the properties of drug candidates. nature reviews Drug Discovery. 2009 Mar;8(3):203-12.
  3. Goodnow Jr Hit and lead identification: Integrated technology-based approaches. Drug Discov Today Technol. 2006;3(4):367–75.
  4. Fischer B, Merlitz H, Wenzel W. Receptor Flexibility for Large-Scale In Silico Ligand Screens. In: Molecular Modeling of Proteins. Springer; 2008. p. 353–64.
  5. Jeffrey LJ-L, Robert Targeting protein multiple conformations: a structure-based strategy for kinase drug design. Curr Top Med Chem. 2007;7(14):1394–407.
  6. Chen YP, Chen F. Using bioinformatics techniques for gene identification in drug discovery and development. Current Drug Metabolism. 2008 Jul 1;9(6):567-73.
  7. Searls DB. Data integration: challenges for drug discovery. Nature reviews Drug discovery. 2005 Jan 1;4(1):45-58.
  8. Yang Y, Adelstein SJ, Kassis AI. Target discovery from data mining approaches. Drug discovery today. 2012 Feb 1;17:S16-23.
  9. Huang B, Schroeder M. LIGSITE csc: predicting ligand binding sites using the Connolly surface and degree of conservation. BMC structural biology. 2006 Dec;6:1-1.
  10. Song CM, Lim SJ, Tong JC. Recent advances in computer-aided drug design. Briefings in bioinformatics. 2009 Sep 1;10(5):579-91.
  11. DiMasi JA, Grabowski HG, Hansen RW. Innovation in the pharmaceutical industry: new estimates of R&D costs. Journal of health economics. 2016 May 1;47:20-33.
  12. Vohora D, Singh G, editors. Pharmaceutical medicine and translational clinical research. Academic Press; 2017 Nov 14.
  13. Zhong F, Xing J, Li X, Liu X, Fu Z, Xiong Z, Lu D, Wu X, Zhao J, Tan X, Li F. Artificial intelligence in drug design. Science China Life Sciences. 2018 Oct;61:1191-204.
  14. Hou T, Xu X. Recent development and application of virtual screening in drug discovery: an overview. Current pharmaceutical design. 2004 Apr 1;10(9):1011-33.
  15. Yu W, MacKerell AD. Computer-aided drug design methods. Antibiotics: methods and protocols. 2017:85-106.
  16. Macalino SJ, Gosu V, Hong S, Choi S. Role of computer-aided drug design in modern drug discovery. Archives of pharmacal research. 2015 Sep;38:1686-701.
  17. Duch W, Swaminathan K, Meller J. Artificial intelligence approaches for rational drug design and discovery. Current pharmaceutical design. 2007 May 1;13(14):1497-508.

 

  1. Huang HJ, Yu HW, Chen CY, Hsu CH, Chen HY, Lee KJ, Tsai FJ, Chen CY. Current developments of computer-aided drug design. Journal of the Taiwan Institute of Chemical Engineers. 2010 Nov 1;41(6):623-35.
  1. Hassan Baig M, Ahmad K, Roy S, Mohammad Ashraf J, Adil M, Haris Siddiqui M, Khan S, Amjad Kamal M, Provazník I, Choi I. Computer aided drug design: success and limitations. Current pharmaceutical design. 2016 Feb 1;22(5):572-81.
  1. Skariyachan S, Challapilli SB, Packirisamy S, Kumargowda ST, Sridhar VS. Recent aspects on the pathogenesis mechanism, animal models and novel therapeutic interventions for Middle East respiratory syndrome coronavirus infections. Frontiers in microbiology. 2019 Mar 26;10:569.
  2. Amin SA, Jha T. Fight against novel coronavirus: a perspective of medicinal chemists. European Journal of Medicinal Chemistry. 2020 Sep 1;201:112559.
  3. Goyal B, Goyal D. Targeting the dimerization of the main protease of coronaviruses: a potential broad-spectrum therapeutic strategy. ACS combinatorial science. 2020 May 13;22(6):297-305.
  4. Dai W, Zhang B, Jiang XM, Su H, Li J, Zhao Y, Xie X, Jin Z, Peng J, Liu F, Li C. Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science. 2020 Jun 19;368(6497):1331-5.
  5. Tu YF, Chien CS, Yarmishyn AA, Lin YY, Luo YH, Lin YT, Lai WY, Yang DM, Chou SJ, Yang YP, Wang ML. A review of SARS-CoV-2 and the ongoing clinical trials. International journal of molecular sciences. 2020 Apr 10;21(7):2657.
  6. Gopal D, Skariyachan S. Recent perspectives on COVID-19 and computer-aided virtual screening of natural compounds for the development of therapeutic agents towards SARS-CoV-2. In Silico Modeling of Drugs Against Coronaviruses: Computational Tools and Protocols. 2021:433-71.
  7. Pillaiyar T, Meenakshisundaram S, Manickam M. Recent discovery and development of inhibitors targeting coronaviruses. Drug discovery today. 2020 Apr 1;25(4):668-88.
  8. Batool M, Ahmad B, Choi S. A structure-based drug discovery paradigm. International journal of molecular sciences. 2019 Jun 6;20(11):2783.
  9. Lionta E, Spyrou G, K Vassilatis D, Cournia Z. Structure-based virtual screening for drug discovery: principles, applications and recent advances. Current topics in medicinal chemistry. 2014 Aug 1;14(16):1923-38.
  10. Kalyaanamoorthy S, Chen YP. Structure-based drug design to augment hit discovery. Drug discovery today. 2011 Sep 1;16(17-18):831-9.

Ahead of Print Subscription Review Article
Volume
Received 14/12/2024
Accepted 07/01/2025
Published 07/02/2025