Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies
<i>Acacia nilotica</i> (synonym: <i>Vachellia nilotica</i> (L.) P.J.H.Hurter and Mabb.) is considered an important plant of the family Fabaceae that is used in traditional medicine in many countries all over the world. In this work, the antiviral potentialities of the chemica...
| Main Authors: | , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2022-10-01
|
| Series: | Plants |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2223-7747/11/21/2889 |
| _version_ | 1797466778831421440 |
|---|---|
| author | Abd El-Nasser G. El Gendy Ahmed F. Essa Ahmed A. El-Rashedy Abdelbaset M. Elgamal Doaa D. Khalaf Emad M. Hassan Ahmed M. Abd-ElGawad Abdallah M. Elgorban Nouf S. Zaghloul Salman F. Alamery Abdelsamed I. Elshamy |
| author_facet | Abd El-Nasser G. El Gendy Ahmed F. Essa Ahmed A. El-Rashedy Abdelbaset M. Elgamal Doaa D. Khalaf Emad M. Hassan Ahmed M. Abd-ElGawad Abdallah M. Elgorban Nouf S. Zaghloul Salman F. Alamery Abdelsamed I. Elshamy |
| author_sort | Abd El-Nasser G. El Gendy |
| collection | DOAJ |
| description | <i>Acacia nilotica</i> (synonym: <i>Vachellia nilotica</i> (L.) P.J.H.Hurter and Mabb.) is considered an important plant of the family Fabaceae that is used in traditional medicine in many countries all over the world. In this work, the antiviral potentialities of the chemically characterized essential oils (EOs) obtained from the bark and fruits of <i>A. nilotica</i> were assessed in vitro against HAV, HSV1, and HSV2. Additionally, the in silico evaluation of the main compounds in both EOs was carried out against the two proteins, 3C protease of HAV and thymidine kinase (TK) of HSV. The chemical profiling of the bark EOs revealed the identification of 32 compounds with an abundance of di- (54.60%) and sesquiterpenes (39.81%). Stachene (48.34%), caryophyllene oxide (19.11%), and spathulenol (4.74%) represented the main identified constituents of bark EO. However, 26 components from fruit EO were assigned, with the majority of mono- (63.32%) and sesquiterpenes (34.91%), where <i>trans</i>-caryophyllene (36.95%), <i>Z</i>-anethole (22.87%), and γ-terpinene (7.35%) represented the majors. The maximum non-toxic concentration (MNTC) of the bark and fruits EOs was found at 500 and 1000 µg/mL, respectively. Using the MTT assay, the bark EO exhibited moderate antiviral activity with effects of 47.26% and 35.98% and a selectivity index (SI) of 2.3 and 1.6 against HAV and HSV1, respectively. However, weak activity was observed via the fruits EO with respective SI values of 3.8, 5.7, and 1.6 against HAV, HSV1, and HSV2. The in silico results exhibited that caryophyllene oxide and spathulenol (the main bark EO constituents) showed the best affinities (ΔG = −5.62, −5.33, −6.90, and −6.76 kcal/mol) for 3C protease and TK, respectively. While caryophyllene (the major fruit EO component) revealed promising binding capabilities against both proteins (ΔG = −5.31, −6.58 kcal/mol, respectively). The molecular dynamics simulation results revealed that caryophyllene oxide has the most positive van der Waals energy interaction with 3C protease and TK with significant binding free energies. Although these findings supported the antiviral potentialities of the EOs, especially bark EO, the in vivo assessment should be tested in the intraoral examination for these EOs and/or their main constituents. |
| first_indexed | 2024-03-09T18:44:31Z |
| format | Article |
| id | doaj.art-e5af86c4f16c4fa5864313d0d4ec891f |
| institution | Directory Open Access Journal |
| issn | 2223-7747 |
| language | English |
| last_indexed | 2024-03-09T18:44:31Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Plants |
| spelling | doaj.art-e5af86c4f16c4fa5864313d0d4ec891f2023-11-24T06:24:43ZengMDPI AGPlants2223-77472022-10-011121288910.3390/plants11212889Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics StudiesAbd El-Nasser G. El Gendy0Ahmed F. Essa1Ahmed A. El-Rashedy2Abdelbaset M. Elgamal3Doaa D. Khalaf4Emad M. Hassan5Ahmed M. Abd-ElGawad6Abdallah M. Elgorban7Nouf S. Zaghloul8Salman F. Alamery9Abdelsamed I. Elshamy10Medicinal and Aromatic Plants Research Department, National Research Centre, Dokki, Giza 12622, EgyptDepartment of Natural Compounds Chemistry, National Research Centre, Dokki, Giza 12622, EgyptNatural and Microbial Products Department, National Research Centre, Dokki, Giza 12622, EgyptDepartment of Chemistry of Microbial and Natural Products, National Research Centre, Dokki, Giza 12622, EgyptDepartment of Microbiology and Immunology, National Research Centre, Dokki, Giza 12622, EgyptMedicinal and Aromatic Plants Research Department, National Research Centre, Dokki, Giza 12622, EgyptDepartment of Botany, Faculty of Science, Mansoura University, Mansoura 35516, EgyptDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaBristol Centre for Functional Nanomaterials, HH Wills Physics Laboratory, Tyndall Avenue, Bristol BS8 1FD, UKBiochemistry Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Natural Compounds Chemistry, National Research Centre, Dokki, Giza 12622, Egypt<i>Acacia nilotica</i> (synonym: <i>Vachellia nilotica</i> (L.) P.J.H.Hurter and Mabb.) is considered an important plant of the family Fabaceae that is used in traditional medicine in many countries all over the world. In this work, the antiviral potentialities of the chemically characterized essential oils (EOs) obtained from the bark and fruits of <i>A. nilotica</i> were assessed in vitro against HAV, HSV1, and HSV2. Additionally, the in silico evaluation of the main compounds in both EOs was carried out against the two proteins, 3C protease of HAV and thymidine kinase (TK) of HSV. The chemical profiling of the bark EOs revealed the identification of 32 compounds with an abundance of di- (54.60%) and sesquiterpenes (39.81%). Stachene (48.34%), caryophyllene oxide (19.11%), and spathulenol (4.74%) represented the main identified constituents of bark EO. However, 26 components from fruit EO were assigned, with the majority of mono- (63.32%) and sesquiterpenes (34.91%), where <i>trans</i>-caryophyllene (36.95%), <i>Z</i>-anethole (22.87%), and γ-terpinene (7.35%) represented the majors. The maximum non-toxic concentration (MNTC) of the bark and fruits EOs was found at 500 and 1000 µg/mL, respectively. Using the MTT assay, the bark EO exhibited moderate antiviral activity with effects of 47.26% and 35.98% and a selectivity index (SI) of 2.3 and 1.6 against HAV and HSV1, respectively. However, weak activity was observed via the fruits EO with respective SI values of 3.8, 5.7, and 1.6 against HAV, HSV1, and HSV2. The in silico results exhibited that caryophyllene oxide and spathulenol (the main bark EO constituents) showed the best affinities (ΔG = −5.62, −5.33, −6.90, and −6.76 kcal/mol) for 3C protease and TK, respectively. While caryophyllene (the major fruit EO component) revealed promising binding capabilities against both proteins (ΔG = −5.31, −6.58 kcal/mol, respectively). The molecular dynamics simulation results revealed that caryophyllene oxide has the most positive van der Waals energy interaction with 3C protease and TK with significant binding free energies. Although these findings supported the antiviral potentialities of the EOs, especially bark EO, the in vivo assessment should be tested in the intraoral examination for these EOs and/or their main constituents.https://www.mdpi.com/2223-7747/11/21/2889gum arabic treevolatile compoundsantiviral activityin silicostachene |
| spellingShingle | Abd El-Nasser G. El Gendy Ahmed F. Essa Ahmed A. El-Rashedy Abdelbaset M. Elgamal Doaa D. Khalaf Emad M. Hassan Ahmed M. Abd-ElGawad Abdallah M. Elgorban Nouf S. Zaghloul Salman F. Alamery Abdelsamed I. Elshamy Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies Plants gum arabic tree volatile compounds antiviral activity in silico stachene |
| title | Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies |
| title_full | Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies |
| title_fullStr | Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies |
| title_full_unstemmed | Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies |
| title_short | Antiviral Potentialities of Chemical Characterized Essential Oils of <i>Acacia nilotica</i> Bark and Fruits against Hepatitis A and Herpes Simplex Viruses: <i>In Vitro</i>, <i>In Silico,</i> and Molecular Dynamics Studies |
| title_sort | antiviral potentialities of chemical characterized essential oils of i acacia nilotica i bark and fruits against hepatitis a and herpes simplex viruses i in vitro i i in silico i and molecular dynamics studies |
| topic | gum arabic tree volatile compounds antiviral activity in silico stachene |
| url | https://www.mdpi.com/2223-7747/11/21/2889 |
| work_keys_str_mv | AT abdelnassergelgendy antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT ahmedfessa antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT ahmedaelrashedy antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT abdelbasetmelgamal antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT doaadkhalaf antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT emadmhassan antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT ahmedmabdelgawad antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT abdallahmelgorban antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT noufszaghloul antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT salmanfalamery antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies AT abdelsamedielshamy antiviralpotentialitiesofchemicalcharacterizedessentialoilsofiacacianiloticaibarkandfruitsagainsthepatitisaandherpessimplexvirusesiinvitroiiinsilicoiandmoleculardynamicsstudies |