Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach
The increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available. This study investigates the potential of several O-rhamnosides and Kaempferol-O-rhamnosides as Mpo...
| Main Authors: | , , , , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-05-01
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| Series: | Frontiers in Cellular and Infection Microbiology |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fcimb.2023.1188763/full |
| _version_ | 1797821306390970368 |
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| author | Md. Abdullah Al Mashud Ajoy Kumer Nobendu Mukerjee Nobendu Mukerjee Akhel Chandro Swastika Maitra Unesco Chakma Unesco Chakma Abhijit Dey Shopnil Akash Athanasiosis Alexiou Athanasiosis Alexiou Azmat Ali Khan Amer M. Alanazi Arabinda Ghosh Kow-Tong Chen Kow-Tong Chen Rohit Sharma |
| author_facet | Md. Abdullah Al Mashud Ajoy Kumer Nobendu Mukerjee Nobendu Mukerjee Akhel Chandro Swastika Maitra Unesco Chakma Unesco Chakma Abhijit Dey Shopnil Akash Athanasiosis Alexiou Athanasiosis Alexiou Azmat Ali Khan Amer M. Alanazi Arabinda Ghosh Kow-Tong Chen Kow-Tong Chen Rohit Sharma |
| author_sort | Md. Abdullah Al Mashud |
| collection | DOAJ |
| description | The increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available. This study investigates the potential of several O-rhamnosides and Kaempferol-O-rhamnosides as Mpox and MARV inhibitors using molecular modeling methods, including ADMET, molecular docking, and molecular dynamics/MD simulation. The effectiveness of these compounds against the viruses was assessed using the Prediction of Activity Spectra for Substances (PASS) prediction. The study’s primary focus is molecular docking prediction, which demonstrated that ligands (L07, L08, and L09) bind to Mpox (PDB ID: 4QWO) and MARV (PDB ID: 4OR8) with binding affinities ranging from -8.00 kcal/mol to -9.5 kcal/mol. HOMO-LUMO based quantum calculations were employed to determine the HOMO-LUMO gap of frontier molecular orbitals (FMOs) and to estimate chemical potential, electronegativity, hardness, and softness. Drug similarity and ADMET prediction assessments of pharmacokinetic properties revealed that the compounds were likely non-carcinogenic, non-hepatotoxic, and rapidly soluble. Molecular dynamic (MD) modeling was used to identify the most favorable docked complexes involving bioactive chemicals. MD simulations indicate that varying types of kaempferol-O-rhamnoside are necessary for successful docking validation and maintaining the stability of the docked complex. These findings could facilitate the discovery of novel therapeutic agents for treating illnesses caused by the Mpox and MARV viruses. |
| first_indexed | 2024-03-13T09:50:58Z |
| format | Article |
| id | doaj.art-a904b0c0b799424f9e482f3322d53f50 |
| institution | Directory Open Access Journal |
| issn | 2235-2988 |
| language | English |
| last_indexed | 2024-03-13T09:50:58Z |
| publishDate | 2023-05-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Cellular and Infection Microbiology |
| spelling | doaj.art-a904b0c0b799424f9e482f3322d53f502023-05-24T11:08:22ZengFrontiers Media S.A.Frontiers in Cellular and Infection Microbiology2235-29882023-05-011310.3389/fcimb.2023.11887631188763Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approachMd. Abdullah Al Mashud0Ajoy Kumer1Nobendu Mukerjee2Nobendu Mukerjee3Akhel Chandro4Swastika Maitra5Unesco Chakma6Unesco Chakma7Abhijit Dey8Shopnil Akash9Athanasiosis Alexiou10Athanasiosis Alexiou11Azmat Ali Khan12Amer M. Alanazi13Arabinda Ghosh14Kow-Tong Chen15Kow-Tong Chen16Rohit Sharma17Biophysics and Biomedicine Research Lab, Department of Electrical & Electronic Engineering, Islamic University, Kushtia, BangladeshLaboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh, Dhaka, BangladeshDepartment of Microbiology, West Bengal State University, West Bengal, Kolkata, IndiaDepartment of Health Sciences, Novel Global Community Educational Foundation, Habersham, NSW, AustraliaDepartment of Poultry Science, Faculty of Animal Science & Veterinary Medicine, Sher-e-Bangla Agricultural University, Dhaka, BangladeshDepartment of Microbiology, Adamas University, West Bengal, Kolkata, IndiaLaboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh, Dhaka, BangladeshSchool of Electronic Science and Engineering, Southeast University, Nanjing, ChinaDepartment of Life Sciences, Presidency University, Kolkata, West Bengal, IndiaDepartment of Pharmacy, Daffodil International University, Sukrabad, Dhaka, Bangladesh0Department of Science and Engineering, Novel Global Community Educational Foundation, Habersham, NSW, Australia1Department of Neuroscience, AFNP Med, Wien, Austria2Pharmaceutical Biotechnology Laboratory, Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia2Pharmaceutical Biotechnology Laboratory, Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia3Microbiology Division, Department of Botany, Gauhati University, Assam, India4Department of Occupational Medicine, Tainan Municipal Hospital (managed by Show Chwan Medical Care Corporation), Tainan, Taiwan5Department of Public Health, College of Medicine, National Cheng Kung University, Tainan, Taiwan6Department of Rasa Shastra and Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, IndiaThe increasing incidence of Monkeypox virus (Mpox) and Marburg virus (MARV) infections worldwide presents a significant challenge to global health, as limited treatment options are currently available. This study investigates the potential of several O-rhamnosides and Kaempferol-O-rhamnosides as Mpox and MARV inhibitors using molecular modeling methods, including ADMET, molecular docking, and molecular dynamics/MD simulation. The effectiveness of these compounds against the viruses was assessed using the Prediction of Activity Spectra for Substances (PASS) prediction. The study’s primary focus is molecular docking prediction, which demonstrated that ligands (L07, L08, and L09) bind to Mpox (PDB ID: 4QWO) and MARV (PDB ID: 4OR8) with binding affinities ranging from -8.00 kcal/mol to -9.5 kcal/mol. HOMO-LUMO based quantum calculations were employed to determine the HOMO-LUMO gap of frontier molecular orbitals (FMOs) and to estimate chemical potential, electronegativity, hardness, and softness. Drug similarity and ADMET prediction assessments of pharmacokinetic properties revealed that the compounds were likely non-carcinogenic, non-hepatotoxic, and rapidly soluble. Molecular dynamic (MD) modeling was used to identify the most favorable docked complexes involving bioactive chemicals. MD simulations indicate that varying types of kaempferol-O-rhamnoside are necessary for successful docking validation and maintaining the stability of the docked complex. These findings could facilitate the discovery of novel therapeutic agents for treating illnesses caused by the Mpox and MARV viruses.https://www.frontiersin.org/articles/10.3389/fcimb.2023.1188763/fullMonkeypox virusMarburg virusdrug developmentO-rhamnosidesKaempferol-o-rhamnosidesadmet |
| spellingShingle | Md. Abdullah Al Mashud Ajoy Kumer Nobendu Mukerjee Nobendu Mukerjee Akhel Chandro Swastika Maitra Unesco Chakma Unesco Chakma Abhijit Dey Shopnil Akash Athanasiosis Alexiou Athanasiosis Alexiou Azmat Ali Khan Amer M. Alanazi Arabinda Ghosh Kow-Tong Chen Kow-Tong Chen Rohit Sharma Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach Frontiers in Cellular and Infection Microbiology Monkeypox virus Marburg virus drug development O-rhamnosides Kaempferol-o-rhamnosides admet |
| title | Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach |
| title_full | Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach |
| title_fullStr | Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach |
| title_full_unstemmed | Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach |
| title_short | Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach |
| title_sort | mechanistic inhibition of monkeypox and marburg virus infection by o rhamnosides and kaempferol o rhamnosides derivatives a new fangled computational approach |
| topic | Monkeypox virus Marburg virus drug development O-rhamnosides Kaempferol-o-rhamnosides admet |
| url | https://www.frontiersin.org/articles/10.3389/fcimb.2023.1188763/full |
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