Rajan Thinagaran (2024) Computational Analysis of Psidium guajava L. Bioactive Compounds: Molecular Docking and Evaluation of Anti-Bacterial Properties. Computational Analysis of Psidium guajava L. Bioactive Compounds: Molecular Docking and Evaluation of Anti-Bacterial Properties, 15 (84). pp. 73982-73990. ISSN Indian Journal of Natural Sciences

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Abstract

This study aimed to explore the medicinal potential of Psidium guajava L. (guava) leaf extracts by
investigating their antibacterial, antioxidant, and Insilco properties. Specifically, the research focused on
identifying potential bioactive compounds within the extracts, assessing their interactions with target
proteins through molecular docking studies, and predicting their biological activities using the PASS
Prediction tool. Additionally, the study employed the Lipinski rule of 5 to evaluate drug-likeness and
predict ADME toxicity. Dried extracts from Psidium guajava L. leaves were subjected to analysis for
antibacterial and antioxidant properties. Molecular docking studies were conducted to investigate the
interaction of identified compounds with target proteins. The PASS Prediction tool was utilized for
predicting biological activities, while the Lipinski rule of 5 guided the assessment of drug-likeness and
ADME toxicity. Among the compounds analyzed, 7-epi-trans-Sesquisabinene hydrate demonstrated a
noteworthy binding energy of -6.68 kcal/mol. This compound formed hydrogen bonds with the PRO
residue, exhibiting a bond length of 2.0 Å. The findings of this study highlight the potential therapeuticThis study aimed to explore the medicinal potential of Psidium guajava L. (guava) leaf extracts by
investigating their antibacterial, antioxidant, and Insilco properties. Specifically, the research focused on
identifying potential bioactive compounds within the extracts, assessing their interactions with target
proteins through molecular docking studies, and predicting their biological activities using the PASS
Prediction tool. Additionally, the study employed the Lipinski rule of 5 to evaluate drug-likeness and
predict ADME toxicity. Dried extracts from Psidium guajava L. leaves were subjected to analysis for
antibacterial and antioxidant properties. Molecular docking studies were conducted to investigate the
interaction of identified compounds with target proteins. The PASS Prediction tool was utilized for
predicting biological activities, while the Lipinski rule of 5 guided the assessment of drug-likeness and
ADME toxicity. Among the compounds analyzed, 7-epi-trans-Sesquisabinene hydrate demonstrated a
noteworthy binding energy of -6.68 kcal/mol. This compound formed hydrogen bonds with the PRO
residue, exhibiting a bond length of 2.0 Å. The findings of this study highlight the potential therapeutic

Item Type: Article
Uncontrolled Keywords: Keywords: Psidium guajava L, Molecular Docking, Antibacterial Properties, Bioactive Compounds, Medicinal Plants.
Divisions: PSG College of Arts and Science > Department of Biochemistry
Depositing User: Dr. B Sivakumar
Date Deposited: 27 Mar 2026 07:05
Last Modified: 27 Mar 2026 08:54
URI: https://ir.psgcas.ac.in/id/eprint/2748

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