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image of Determination of Potential Inhibitors against Mycobacterium tuberculosis,Staphylococcus aureus, and Helicobacter pylori Shikimate Dehydrogenase by using Virtual Screening

Abstract

Drug development is expensive and time-consuming, and current efforts to lower the process's financial and temporal costs rely increasingly on computational methodologies. Specifically, during emergencies such as the coronavirus 2019 pandemic, the time needed for vaccine and medical research is increased. Computer-aided drug design (CADD) is a powerful tool for discovering potential therapeutic compounds in traditional drug discovery, having surpassed other high-throughput screening methods commonly used in drug development. The advancement of numerous clinically utilized medications has been significantly aided by CADD. CADD can be approached in two main ways: (1) ligand-based (analogue-based) and (2) structure-based (target-based). Both methods utilize molecular mechanics (MM) force fields to represent atomic-level interactions and define molecular shapes, energy, and motion. The two predominant approaches in drug design are structure-based drug design and ligand-based drug design, both of which provide insights into drug-receptor interactions. Therefore, CADD plays a crucial role in identifying suitable pharmacological properties and compatibility, providing a significant advantage in pre-clinical trials. In this review, we reported the use of the computer-aided drug discovery (CADD) technique to suggest new therapeutic targets and possible inhibitor ligands for , , and . The results of the review may be useful in managing the treatment problems brought on by the higher incidence of antibiotic resistance in the aforementioned bacteria.

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2025-10-06
2025-12-18

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Determination of Potential Inhibitors against Mycobacterium tuberculosis,Staphylococcus aureus, and Helicobacter pylori Shikimate Dehydrogenase by using Virtual Screening
Bentham Science Publishers ; https://doi.org/10.2174/0113816128402191250917111355
/content/journals/cpd/10.2174/0113816128402191250917111355
/content/journals/cpd/10.2174/0113816128402191250917111355
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  • Article Type:     Review Article
Keywords: virtual screening ; antibiotic ; H. pylori ; S. aureus ; Shikimate dehydrogenase ; M. tuberculosis

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