In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations
This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics studies to suggest possible MARV “Marburg virus” VP35 inhibitors....
Saved in:
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-05-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625002619 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849724555046682624 |
|---|---|
| author | Mohamed Mouadh Messaoui Mebarka Ouassaf Nada Anede Shafi Ullah Khan Kannan R.R. Rengasamy Bader Y. Alhatlani |
| author_facet | Mohamed Mouadh Messaoui Mebarka Ouassaf Nada Anede Shafi Ullah Khan Kannan R.R. Rengasamy Bader Y. Alhatlani |
| author_sort | Mohamed Mouadh Messaoui |
| collection | DOAJ |
| description | This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics studies to suggest possible MARV “Marburg virus” VP35 inhibitors. The results indicated the drug candidacy of a single ligand after using several screening steps between score limits, e-pharmacophore screening and fitness constraints, ADMET profile, the CID_144548213 scored −5.414 kcal/mol when glide xp docking compared to a control (Remdesivir) which scored −5.282 kcal/mol. Notwithstanding the relative difference in chemical stability observed compared to the control, due to both the band gap and the extra-precision docking energies, a clear advantage in the pharmacological profile was noted for the top hit molecule, a satisfactory result considering a new study related to such viral phenomenon. The chemical descriptors were determined based on DFT to examine the chemical reactivity. The molecular dynamics confirmed that the top hit molecule CID_144548213 and control molecule held parallel stability profiles, qualifying CID_144548213 as a possible inhibitor of MARV VP35. |
| format | Article |
| id | doaj-art-1cc947a5ff6448c6b7c7230e1bea3c92 |
| institution | DOAJ |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-1cc947a5ff6448c6b7c7230e1bea3c922025-08-20T03:10:42ZengElsevierResults in Chemistry2211-71562025-05-011510227810.1016/j.rechem.2025.102278In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulationsMohamed Mouadh Messaoui0Mebarka Ouassaf1Nada Anede2Shafi Ullah Khan3Kannan R.R. Rengasamy4Bader Y. Alhatlani5Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra, AlgeriaGroup of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra, Algeria; Corresponding authors.Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra, Biskra, AlgeriaInserm U1086 ANTICIPE (Interdisciplinary Research Unit for Cancer Prevention and Treatment), Université de Caen Normandie, Normandie University, Caen, France; Comprehensive Cancer Center François Baclesse, UNICANCER, 14076 Caen, FranceLaboratory of Natural Products and Medicinal Chemistry (LNPMC), Department of Pharmacology, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS), Thandalam, Chennai, India; Centre of Excellence for Pharmaceutical Sciences, North-West University, Potchefstroom 2520, South AfricaUnit of Scientific Research, Applied College, Qassim University, Buraydah 52571, Saudi Arabia; Corresponding authors.This work mainly focused on the valorization of reported metabolites from Maesa perlarius plant to generate only derivatives of optimal molecules, followed by structure-based virtual screening (SBVS), ADMET, DFT and molecular dynamics studies to suggest possible MARV “Marburg virus” VP35 inhibitors. The results indicated the drug candidacy of a single ligand after using several screening steps between score limits, e-pharmacophore screening and fitness constraints, ADMET profile, the CID_144548213 scored −5.414 kcal/mol when glide xp docking compared to a control (Remdesivir) which scored −5.282 kcal/mol. Notwithstanding the relative difference in chemical stability observed compared to the control, due to both the band gap and the extra-precision docking energies, a clear advantage in the pharmacological profile was noted for the top hit molecule, a satisfactory result considering a new study related to such viral phenomenon. The chemical descriptors were determined based on DFT to examine the chemical reactivity. The molecular dynamics confirmed that the top hit molecule CID_144548213 and control molecule held parallel stability profiles, qualifying CID_144548213 as a possible inhibitor of MARV VP35.http://www.sciencedirect.com/science/article/pii/S2211715625002619Maesa perlariusSBVSMarburg virusAntiviral agentsMolecular docking simulationADMET |
| spellingShingle | Mohamed Mouadh Messaoui Mebarka Ouassaf Nada Anede Shafi Ullah Khan Kannan R.R. Rengasamy Bader Y. Alhatlani In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations Results in Chemistry Maesa perlarius SBVS Marburg virus Antiviral agents Molecular docking simulation ADMET |
| title | In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations |
| title_full | In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations |
| title_fullStr | In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations |
| title_full_unstemmed | In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations |
| title_short | In silico study of possible Marburg virus VP35 inhibitors using structure based virtual screening, ADMET, stability approach via DFT and molecular dynamics simulations |
| title_sort | in silico study of possible marburg virus vp35 inhibitors using structure based virtual screening admet stability approach via dft and molecular dynamics simulations |
| topic | Maesa perlarius SBVS Marburg virus Antiviral agents Molecular docking simulation ADMET |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625002619 |
| work_keys_str_mv | AT mohamedmouadhmessaoui insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations AT mebarkaouassaf insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations AT nadaanede insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations AT shafiullahkhan insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations AT kannanrrrengasamy insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations AT baderyalhatlani insilicostudyofpossiblemarburgvirusvp35inhibitorsusingstructurebasedvirtualscreeningadmetstabilityapproachviadftandmoleculardynamicssimulations |