On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening
Piper betle L. is ubiquitous and known by folk experiences for its antimicrobial properties, thus promising as a low-cost green pesticide. In this work, the plant ethanol extract was subjected to a methodical theory-experiment investigation against Sclerotium rolfsii. The extract composition was spe...
Saved in:
| Main Authors: | , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-07-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625004606 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849772068527144960 |
|---|---|
| author | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Nguyen Thi Thu Thuy Nguyen Vinh Phu Phan Tu Quy Dao Cuong To Tran Nhat Phong Dao Sunday Amos Onikanni Ho Viet Duc Nguyen Chi Bao Nguyen Thi Ai Nhung |
| author_facet | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Nguyen Thi Thu Thuy Nguyen Vinh Phu Phan Tu Quy Dao Cuong To Tran Nhat Phong Dao Sunday Amos Onikanni Ho Viet Duc Nguyen Chi Bao Nguyen Thi Ai Nhung |
| author_sort | Nguyen Thi Thanh Hai |
| collection | DOAJ |
| description | Piper betle L. is ubiquitous and known by folk experiences for its antimicrobial properties, thus promising as a low-cost green pesticide. In this work, the plant ethanol extract was subjected to a methodical theory-experiment investigation against Sclerotium rolfsii. The extract composition was spectroscopically characterized with 40 components; in which, 17 candidates (1–17; notated aligning with content ranks) were opted for computer-based studies. The antifungal assays evidenced the bioactive potential of the total extracts against S. rolfsii (full inhibition effect after 7 days; all concentrations). The inhibitability was predicted by docking simulation, i.e.: 5-2OFC (DS¯ -10.9 kcal.mol−1; DSmax-12.9 kcal.mol−1) > 12-2OFC (DS¯ -9.9 kcal.mol−1; DSmax-12.1 kcal.mol−1) > 7-2OFC (DS¯ -9.7 kcal.mol−1; DSmax-12.2 kcal.mol−1) ≈ 17-2OFC (DS¯ -9.6 kcal.mol−1; DSmax-12.7 kcal.mol−1) > 1-2OFC (DS¯ -9.4 kcal.mol−1; DSmax-12.0 kcal.mol−1). The chemical potentiality was derived from quantum calculation, i.e.: 12 (ground-state energy −1122.93 a.u.; dipole moment 4.30 Debye) and 17 (ground-state energy −1047.98 a.u.; dipole moment 2.84 Debye). The suitability for biological and pesticidal applications was justified by physicochemical analyses. Together, the experimental findings evidence the biological activity and suggest the use of 1 (Benzoic acid, 3,5-dimethyl) given by its highest proportion; the computational retrievals propose further attempts to allocate the primary bio-active agent and predict 12 (Linolenic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (Z,Z,Z)) given by its favorable properties. |
| format | Article |
| id | doaj-art-8047a6ee592847d0970cfa4ee4b752b9 |
| institution | DOAJ |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-8047a6ee592847d0970cfa4ee4b752b92025-08-20T03:02:26ZengElsevierResults in Chemistry2211-71562025-07-011610247710.1016/j.rechem.2025.102477On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screeningNguyen Thi Thanh Hai0Thanh Q. Bui1Tran Thi Ai My2Nguyen Thi Thu Thuy3Nguyen Vinh Phu4Phan Tu Quy5Dao Cuong To6Tran Nhat Phong Dao7Sunday Amos Onikanni8Ho Viet Duc9Nguyen Chi Bao10Nguyen Thi Ai Nhung11Department of Chemistry, University of Sciences, Hue University, Hue 49000, Viet NamDepartment of Chemistry, University of Sciences, Hue University, Hue 49000, Viet NamDepartment of Chemistry, University of Sciences, Hue University, Hue 49000, Viet NamFaculty of Agronomy, University of Agriculture and Forestry, Hue University, Hue 49000, Viet NamFaculty of Basic Sciences, University of Medicine and Pharmacy, Hue University, Hue 49000, Viet NamDepartment of Natural Sciences & Technology, Tay Nguyen University, Buon Ma Thuot 630000, Viet NamPhenikaa University Nano Institute (PHENA), Phenikaa University, Yen Nghia, Ha Dong, Hanoi 12116, Viet NamFaculty of Traditional Medicine, Can Tho University of Medicine and Pharmacy, Can Tho 900000, Viet NamLaboratory of Experimental Endocrinology–LEEx, Institute of Biomedical Sciences, Federal University of Rio de Janeiro, Rio de Janeiro 21941-902, Brazil; Department of Chemical Sciences, Biochemistry Unit, Afe-Babalola University, Ado-Ekiti, Ekiti State, NigeriaDepartment of Pharmacy, Hue university of Medicine and Pharmacy, Hue University, Hue 49000, Viet NamHue University, Hue 49000, Viet NamDepartment of Chemistry, University of Sciences, Hue University, Hue 49000, Viet Nam; Corresponding author.Piper betle L. is ubiquitous and known by folk experiences for its antimicrobial properties, thus promising as a low-cost green pesticide. In this work, the plant ethanol extract was subjected to a methodical theory-experiment investigation against Sclerotium rolfsii. The extract composition was spectroscopically characterized with 40 components; in which, 17 candidates (1–17; notated aligning with content ranks) were opted for computer-based studies. The antifungal assays evidenced the bioactive potential of the total extracts against S. rolfsii (full inhibition effect after 7 days; all concentrations). The inhibitability was predicted by docking simulation, i.e.: 5-2OFC (DS¯ -10.9 kcal.mol−1; DSmax-12.9 kcal.mol−1) > 12-2OFC (DS¯ -9.9 kcal.mol−1; DSmax-12.1 kcal.mol−1) > 7-2OFC (DS¯ -9.7 kcal.mol−1; DSmax-12.2 kcal.mol−1) ≈ 17-2OFC (DS¯ -9.6 kcal.mol−1; DSmax-12.7 kcal.mol−1) > 1-2OFC (DS¯ -9.4 kcal.mol−1; DSmax-12.0 kcal.mol−1). The chemical potentiality was derived from quantum calculation, i.e.: 12 (ground-state energy −1122.93 a.u.; dipole moment 4.30 Debye) and 17 (ground-state energy −1047.98 a.u.; dipole moment 2.84 Debye). The suitability for biological and pesticidal applications was justified by physicochemical analyses. Together, the experimental findings evidence the biological activity and suggest the use of 1 (Benzoic acid, 3,5-dimethyl) given by its highest proportion; the computational retrievals propose further attempts to allocate the primary bio-active agent and predict 12 (Linolenic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester (Z,Z,Z)) given by its favorable properties.http://www.sciencedirect.com/science/article/pii/S2211715625004606Antifungal activityPiper betle L.Sclerotium rolfsii |
| spellingShingle | Nguyen Thi Thanh Hai Thanh Q. Bui Tran Thi Ai My Nguyen Thi Thu Thuy Nguyen Vinh Phu Phan Tu Quy Dao Cuong To Tran Nhat Phong Dao Sunday Amos Onikanni Ho Viet Duc Nguyen Chi Bao Nguyen Thi Ai Nhung On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening Results in Chemistry Antifungal activity Piper betle L. Sclerotium rolfsii |
| title | On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening |
| title_full | On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening |
| title_fullStr | On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening |
| title_full_unstemmed | On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening |
| title_short | On the antifungal potentials of Piper betle L. ethanol extract against sclerotium rolfsii for pesticidal applicability: In vitro evidence and in silico screening |
| title_sort | on the antifungal potentials of piper betle l ethanol extract against sclerotium rolfsii for pesticidal applicability in vitro evidence and in silico screening |
| topic | Antifungal activity Piper betle L. Sclerotium rolfsii |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625004606 |
| work_keys_str_mv | AT nguyenthithanhhai ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT thanhqbui ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT tranthiaimy ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT nguyenthithuthuy ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT nguyenvinhphu ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT phantuquy ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT daocuongto ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT trannhatphongdao ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT sundayamosonikanni ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT hovietduc ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT nguyenchibao ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening AT nguyenthiainhung ontheantifungalpotentialsofpiperbetlelethanolextractagainstsclerotiumrolfsiiforpesticidalapplicabilityinvitroevidenceandinsilicoscreening |