In particular, the emergence of multidrug-resistant (MDR) bacterial pathogens has complicated the management of skin and wound infections and has increased the need for alternative sources of antibacterial molecules. The plant Ceiba pentandra (L.) Gaertn., is one of the notable members of the family Malvaceae, and has been traditionally used for several of its ethnomedicinal properties, including management of skin infections. The present study aimed to explore the in silico antibacterial potential against E. coli and S. aureus. Physicochemical and drug-likeness assessments were performed on phytoconstituents obtained with C. pentandra from the IMPPAT database. Computational platforms were used to predict ADMET and toxicity profiles. The Lipinski RO5-compliant compounds were further investigated for molecular docking against E. coli DNA gyrase (PDB ID: 1KZN) and S. aureus DNA gyrase (PDB ID: 3G7B). Among the compounds, kaempferol showed the best binding with predicted binding energies of -8.0 kcal/mol and -7.8 kcal/mol with E. coli DNA gyrase and S. aureus DNA gyrase, respectively. The results indicated that C. pentandra contains phytoconstituents with potential for strong interactions with bacterial DNA gyrase, with kaempferol as the most notable constituent. The study provides a computational basis for future study of C. pentandra-derived compounds against bacterial pathogens associated with skin infections.
| Published in |
American Journal of Science, Engineering and Technology (Volume 11, Issue 4)
This article belongs to the Special Issue Advances in Translational Research, Biotechnology, and Sustainable Bio-Innovations |
| DOI | 10.11648/j.ajset.20261104.37 |
| Page(s) | 475-484 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2026. Published by Science Publishing Group |
DNA Gyrase, Phytocompounds, ADMET, Ceiba Pentandra, Skin Infection, Molecular Docking
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APA Style
Mohapatra, P., Das, M., Kumar, M. (2026). In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens. American Journal of Science, Engineering and Technology, 11(4), 475-484. https://doi.org/10.11648/j.ajset.20261104.37
ACS Style
Mohapatra, P.; Das, M.; Kumar, M. In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens. Am. J. Sci. Eng. Technol. 2026, 11(4), 475-484. doi: 10.11648/j.ajset.20261104.37
AMA Style
Mohapatra P, Das M, Kumar M. In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens. Am J Sci Eng Technol. 2026;11(4):475-484. doi: 10.11648/j.ajset.20261104.37
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Download@article{10.11648/j.ajset.20261104.37,
author = {Pallabi Mohapatra and Manoja Das and Manish Kumar},
title = {In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens},
journal = {American Journal of Science, Engineering and Technology},
volume = {11},
number = {4},
pages = {475-484},
doi = {10.11648/j.ajset.20261104.37},
url = {https://doi.org/10.11648/j.ajset.20261104.37},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajset.20261104.37},
abstract = {In particular, the emergence of multidrug-resistant (MDR) bacterial pathogens has complicated the management of skin and wound infections and has increased the need for alternative sources of antibacterial molecules. The plant Ceiba pentandra (L.) Gaertn., is one of the notable members of the family Malvaceae, and has been traditionally used for several of its ethnomedicinal properties, including management of skin infections. The present study aimed to explore the in silico antibacterial potential against E. coli and S. aureus. Physicochemical and drug-likeness assessments were performed on phytoconstituents obtained with C. pentandra from the IMPPAT database. Computational platforms were used to predict ADMET and toxicity profiles. The Lipinski RO5-compliant compounds were further investigated for molecular docking against E. coli DNA gyrase (PDB ID: 1KZN) and S. aureus DNA gyrase (PDB ID: 3G7B). Among the compounds, kaempferol showed the best binding with predicted binding energies of -8.0 kcal/mol and -7.8 kcal/mol with E. coli DNA gyrase and S. aureus DNA gyrase, respectively. The results indicated that C. pentandra contains phytoconstituents with potential for strong interactions with bacterial DNA gyrase, with kaempferol as the most notable constituent. The study provides a computational basis for future study of C. pentandra-derived compounds against bacterial pathogens associated with skin infections.},
year = {2026}
}
TY - JOUR T1 - In Silico Evaluation of Antibacterial Potential of Ceiba Pentandra (L.) Gaertn. Phytoconstituents Against Skin Infection-associated Pathogens AU - Pallabi Mohapatra AU - Manoja Das AU - Manish Kumar Y1 - 2026/10/29 PY - 2026 N1 - https://doi.org/10.11648/j.ajset.20261104.37 DO - 10.11648/j.ajset.20261104.37 T2 - American Journal of Science, Engineering and Technology JF - American Journal of Science, Engineering and Technology JO - American Journal of Science, Engineering and Technology SP - 475 EP - 484 PB - Science Publishing Group SN - 2578-8353 UR - https://doi.org/10.11648/j.ajset.20261104.37 AB - In particular, the emergence of multidrug-resistant (MDR) bacterial pathogens has complicated the management of skin and wound infections and has increased the need for alternative sources of antibacterial molecules. The plant Ceiba pentandra (L.) Gaertn., is one of the notable members of the family Malvaceae, and has been traditionally used for several of its ethnomedicinal properties, including management of skin infections. The present study aimed to explore the in silico antibacterial potential against E. coli and S. aureus. Physicochemical and drug-likeness assessments were performed on phytoconstituents obtained with C. pentandra from the IMPPAT database. Computational platforms were used to predict ADMET and toxicity profiles. The Lipinski RO5-compliant compounds were further investigated for molecular docking against E. coli DNA gyrase (PDB ID: 1KZN) and S. aureus DNA gyrase (PDB ID: 3G7B). Among the compounds, kaempferol showed the best binding with predicted binding energies of -8.0 kcal/mol and -7.8 kcal/mol with E. coli DNA gyrase and S. aureus DNA gyrase, respectively. The results indicated that C. pentandra contains phytoconstituents with potential for strong interactions with bacterial DNA gyrase, with kaempferol as the most notable constituent. The study provides a computational basis for future study of C. pentandra-derived compounds against bacterial pathogens associated with skin infections. VL - 11 IS - 4 ER -
School of Sciences, Gandhi Institute of Engineering and Technology University, Gunupur, India
School of Sciences, Gandhi Institute of Engineering and Technology University, Gunupur, India
CSIR - Institute of Minerals and Materials Technology, Bhubaneswar, India
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