Drug-Likeness and ADMET Evaluation of Garlic Non-Sulfur Compounds: A Virtual Screening Approach

Abstract

In modern drug discovery, where some of the most important aspects remain lead compound identification and screening; computational approaches therefore stand out. Here, we systematically compiled and evaluated a library of 18 phytoconstituents from non-sulfur compounds of garlic. The compounds were first screened for their drug-likeness according to Lipinski’s Rule of Five and ADMET predictions of the parameters that greatly affect the pharmacological activity of a drug candidate were investigated. All the compounds were meticulously studied for their pharmacokinetic and pharmacodynamic profiles which were compared with standard anticancer drug paclitaxel. These findings suggest that among 18 investigated compounds, gamma-octalactone showed optimal characteristics and was identified as the best candidate for future drug development.

Introduction

Garlic (Allium sativum) contains not only sulfur compounds but also important non-sulfur bioactive components such as phenolics, flavonoids, polysaccharides, and saponins, which contribute significantly to its pharmacological effects. These compounds exhibit strong antioxidant, anti-inflammatory, antimicrobial, and anticancer activities through mechanisms like free radical scavenging, immune modulation, and inhibition of cancer cell growth.

However, their clinical use is limited due to low bioavailability, making them more suitable as preventive or supportive therapeutic agents rather than standalone drugs.

In this study, 18 non-sulfur compounds from garlic were analyzed using computational (in silico) methods to identify potential anticancer drug candidates. The screening involved evaluating drug-likeness (using Lipinski’s rule), bioactivity, ADME (absorption, distribution, metabolism, and excretion) properties, and toxicity profiles.

Out of 18 compounds, 14 showed favorable drug-like properties and acceptable pharmacokinetics. Most compounds demonstrated good absorption, bioavailability, low toxicity, and minimal adverse effects compared to the standard drug paclitaxel.

Among all compounds, gamma-octalactone emerged as the most promising candidate due to its better bioactivity, favorable ADME properties, and lower toxicity.

Conclusion

Computational approaches provide an efficient and precise means of screening organic molecules as potential lead drugs, offering significant advantages over manual methods by reducing labor, cost, and time. In this study, a virtual screening of 18 non-sulfur compounds derived from garlic was conducted. Garlic is recognized as a rich source of bioactive molecules, including phenolic acids, flavonoids, polysaccharides, saponins, fructans (such as inulin), steroidal glycosides, and organo-nitrogenous compounds, all of which contribute to its diverse pharmacological properties. The selected compounds were evaluated using Lipinski’s rule of five and subjected to ADMET predictions, with paclitaxel serving as the reference standard. Among the screened molecules, gamma-octalactone emerged as the most promising candidate, demonstrating compliance with all key drug-likeness parameters. Based on these findings, gamma-octalactone shows potential as an alternative anticancer agent, with prospects of greater effectiveness compared to paclitaxel.

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Copyright

Copyright © 2026 Manisha ., Khushboo , Neera Raghav, Nitika Mor. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.