Advances in drug design and discovery using bioinformatics tools

doi:10.5246/jcps.2025.08.053

中国药学(英文版) ›› 2025, Vol. 34 ›› Issue (8): 715-731.DOI: 10.5246/jcps.2025.08.053

Advances in drug design and discovery using bioinformatics tools

Sara S. Hassan³, Amjad I. Oraibi¹^,^*(), Ali Majeed Ali Almukram⁵, Hany Aqeel Al-Hussainy², Ahmed Hamza Al-Shammari⁴, Ahmed Mohammed Zheoat¹

^1. Department of Pharmacy, AL-Manara College for Medical Sciences University, Misan, Iraq
^2. Dr Hany Akeel Institute, Iraqi Medical Research Center, Baghdad, 10001, Iraq
^3. Department of Pharmacy, Hilla University College, Babylon, Iraq
^4. Department of Pharmacy, Kut University College, Alkut, Wasit, Iraq, 52001
^5. School of Pharmacy University of Maryland, Baltimore, Baltimore, Maryland, US

收稿日期:2025-03-21 修回日期:2025-04-11 接受日期:2025-05-06 出版日期:2025-08-29 发布日期:2025-08-29
通讯作者: Amjad I. Oraibi

Advances in drug design and discovery using bioinformatics tools

Sara S. Hassan³, Amjad I. Oraibi¹^,^*(), Ali Majeed Ali Almukram⁵, Hany Aqeel Al-Hussainy², Ahmed Hamza Al-Shammari⁴, Ahmed Mohammed Zheoat¹

¹ Department of Pharmacy, AL-Manara College for Medical Sciences University, Misan, Iraq
² Dr Hany Akeel Institute, Iraqi Medical Research Center, Baghdad, 10001, Iraq
³ Department of Pharmacy, Hilla University College, Babylon, Iraq
⁴ Department of Pharmacy, Kut University College, Alkut, Wasit, Iraq, 52001
⁵ School of Pharmacy University of Maryland, Baltimore, Baltimore, Maryland, US

Received:2025-03-21 Revised:2025-04-11 Accepted:2025-05-06 Online:2025-08-29 Published:2025-08-29
Contact: Amjad I. Oraibi

摘要/Abstract

摘要：

Bioinformatics, an interdisciplinary field that integrates computer science, biology, information technology, and statistics, plays a pivotal role in analyzing and interpreting biological data. It has become an indispensable tool in the design and discovery of novel drugs by facilitating the analysis of biological datasets and aiding in the identification of potential therapeutic targets. With the rise of antibiotic resistance among bacterial species, the demand for new drug development has intensified. However, the process of drug discovery remains labor-intensive, costly, and time-consuming. The identification of new drugs involves multiple critical stages, including target identification, structural analysis of the target protein, selection of potential drug candidates, safety and efficacy assessments, drug optimization, and ultimately, validation. Bioinformatics contributes significantly to each of these phases. For instance, through the analysis of protein sequences and genetic data, researchers can pinpoint potential drug targets. Once a target protein is identified, bioinformatics tools enable detailed structural analysis of the protein. Upon locating the potential ligand-binding site, large compound databases can be screened to discover viable drug candidates. Simulations further aid in examining the interaction between the target protein and biomolecules, providing valuable insights into the drug’s safety and efficacy. Moreover, bioinformatics-driven drug optimization helps improve both safety and effectiveness. Recent advances, such as pharmacophore modeling and molecular docking techniques, have accelerated the screening process, narrowing thousands of candidate molecules down to a select few with promising therapeutic potential. In this study, bioinformatics was leveraged within the framework of network pharmacology to design and discover new drugs.

关键词: 一, Bioinformatics, Target protein, Ligand binding site, Biomolecule interaction, Pharmacophore, Docking, Pharmacology

Abstract:

Key words: Bioinformatics, Target protein, Ligand binding site, Biomolecule interaction, Pharmacophore, Docking, Pharmacology

Supporting:

Sara S. Hassan, Amjad I. Oraibi, Ali Majeed Ali Almukram, Hany Aqeel Al-Hussainy, Ahmed Hamza Al-Shammari, Ahmed Mohammed Zheoat. Advances in drug design and discovery using bioinformatics tools[J]. 中国药学(英文版), 2025, 34(8): 715-731.

图/表 5

Figure 1. Example of COSMOPROTEIN input and output of protein sequences.

Figure 2. Databases of NCBI GenBank, Whole Genome Shotgun (WGS) genome sequences correlate with the time.

Figure 3. Graphical embedded and neural methods comparative analysis.

Figure 4. Drug discovery methodology through computational tools.

Figure 5. DT technology in the pharmaceutical field.

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