Author(s):
Nurul Jannatul Wahidah, Revi Gama Hatta Novika, Siti Nurhidayati, Atriany Nilam Sari, Rufidah Maulina, Luluk Fajria Maulida, Gabriella Chandrakirana Krisnamurti, Khim Yatul Nguzum, Lanjar Sumarno
Email(s):
njwahidah@staff.uns.ac.id
DOI:
10.52711/0974-360X.2026.00457 
Address:
Nurul Jannatul Wahidah1*, Revi Gama Hatta Novika1, Siti Nurhidayati1, Atriany Nilam Sari1, Rufidah Maulina1, Luluk Fajria Maulida1, Gabriella Chandrakirana Krisnamurti2, Khim Yatul Nguzum2, Lanjar Sumarno3
1Midwifery Study Program, Medical Faculty, Sebelas Maret University Surakarta, Indonesia.
2Graduate Program of Bioscience, Faculty of Mathematics and Natural Sciences, Sebelas Maret University Surakarta, Indonesia.
3Research Center for Agroindustry, National Research and Innovation Agency, Bogor, West Java, Indonesia.
*Corresponding Author
Published In:
Volume - 19,
Issue - 7,
Year - 2026
ABSTRACT:
Females in their reproductive age are the most susceptible to vulvovaginal infection. The infection is dominated by vulvovaginal candidiasis (VVC) and often exacerbated with bacterial vaginosis (BV). The imbalance microbiome composition which is dominated by Candida albicans, followed by adverse effects of antibiotics may increase the severity of infection. Natural bioactive compounds, particularly from Aloe vera, are potentially to develop as dual antifungal and antibacterial agents with less adverse effect and broad-spectrum activity. The aim of this study is to examine the antifungal and antibacterial activities of A. vera bioactive compounds with in silico. Eleven constituents were predicted for antiinfective, antifungal, and antibacterial activity with PASS Way2Drug. The activities were further evaluated by molecular docking against ß-(1,3)-glucan synthase (A0A1D8PCT0_CANAL), glycosyl hydrolase (A0A367YKV9_9ASCO), lanosterol 14-a demethylase (5FSA), and dihydropteroate synthase (1AJ0) using AutoDock Vina. The most potential constituents were identified for drug-likeness and ADME/T. Bioactive compounds proposed as the most potential if they had high PASS score and performed binding to protein with lower binding energy than control. This study found that 5-p-cis-coumaroylquinic acid, trans-5-O-Caffeoylquinic acid, aloe emodin glucoside, and aloe emodin posed efficient binding against ß-(1,3)-glucan synthase, glycosyl hydrolase, lanosterol 14-a demethylase, and dihydropteroate synthase, respectively. Though constituents potentially exhibit therapeutic effects, constituents showed less violation of Lipinski rule and toxicity. Further optimization of chemical structure and dose should be applied if bioactive compounds would be administered as a drug.
Cite this article:
Nurul Jannatul Wahidah, Revi Gama Hatta Novika, Siti Nurhidayati, Atriany Nilam Sari, Rufidah Maulina, Luluk Fajria Maulida, Gabriella Chandrakirana Krisnamurti, Khim Yatul Nguzum, Lanjar Sumarno. Molecular Investigation of Dual Antifungal and Antibacterial Activities by Aloe Vera in Vulvovaginal Infection: An In Silico Approach. Research Journal of Pharmacy and Technology. 2026;19(7):3212-8. doi: 10.52711/0974-360X.2026.00457
Cite(Electronic):
Nurul Jannatul Wahidah, Revi Gama Hatta Novika, Siti Nurhidayati, Atriany Nilam Sari, Rufidah Maulina, Luluk Fajria Maulida, Gabriella Chandrakirana Krisnamurti, Khim Yatul Nguzum, Lanjar Sumarno. Molecular Investigation of Dual Antifungal and Antibacterial Activities by Aloe Vera in Vulvovaginal Infection: An In Silico Approach. Research Journal of Pharmacy and Technology. 2026;19(7):3212-8. doi: 10.52711/0974-360X.2026.00457 Available on: https://www.rjptonline.org/AbstractView.aspx?PID=2026-19-7-44
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