Potential Biological Targets Prediction, ADME Profiling, and MolecularDocking Studies of Novel Steroidal Products from Cunninghamellablakesleana / Maria Yousuf, Sidra Rafi, Urooj Ishrat, Alekberzadeh Shafiga, Gulnara Dashdamirova, Vazirova Leyla, Heydarov Iqbal
Background: New potential biological targets prediction through inverse molecular dockingtechnique is another smart strategy to forecast the possibility of compounds being biologicallyactive against various target receptors. Objective: In this case of designed study, we screened our recently obtained novel acetylenic steroidalbiotransformed products [(1) 8-β-methyl-14-α-hydroxyΔ4tibolone (2) 9-α-HydroxyΔ4 tibolone (3)8-β-methyl-11-β-hydroxyΔ4tibolone (4) 6-β-hydroxyΔ4tibolone, (5) 6-β-9-α-dihydroxyΔ4tibolone (6)7-β-hydroxyΔ4tibolone)] from fungi Cunninghemella Blakesleana to predict their possible biologicaltargets and profiling of ADME properties. Methods: The prediction of pharmacokinetic properties, membrane permeability, and bioavailabilityradar properties was carried out by using Swiss target prediction and Swiss ADME tools, respectively.These metabolites were also subjected to predict the possible mechanism of action along withassociated biological network pathways by using Reactome database. Results: All the six screened compounds possessed excellent drug ability criteria and exhibited exceptionallyexcellent non-inhibitory potential against all five isozymes of the CYP450 enzyme complex,including CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4. All the screened compoundsare lying within the acceptable pink zone of bioavailability radar and showing excellent descriptiveproperties. Compounds [1-4 & 6] are showing high BBB (Blood Brain Barrier) permeation, whilecompound 5 is exhibiting high HIA (Human Intestinal Absorption) property of (Egan Egg). Conclusion: In conclusion, the results of this study smartly reveal that in-silico based studies areconsidered to provide robustness towards a rational drug design and development approach; therefore,in this way, it helps to avoid the possibility of failure of drug candidates in the later experimentalstages of drug development phases.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2022 |
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| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:18 |
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| Enthalten in: |
Medicinal chemistry - 18(2022), 2, Seite 18 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Yousuf, Maria [VerfasserIn] |
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| Links: |
FID Access [lizenzpflichtig] |
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| Umfang: |
1 Online-Ressource (18 p) |
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| Förderinstitution / Projekttitel: |
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KFL011179465 |
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| 245 | 1 | 0 | |a Potential Biological Targets Prediction, ADME Profiling, and MolecularDocking Studies of Novel Steroidal Products from Cunninghamellablakesleana |c Maria Yousuf, Sidra Rafi, Urooj Ishrat, Alekberzadeh Shafiga, Gulnara Dashdamirova, Vazirova Leyla, Heydarov Iqbal |
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| 520 | |a Background: New potential biological targets prediction through inverse molecular dockingtechnique is another smart strategy to forecast the possibility of compounds being biologicallyactive against various target receptors. Objective: In this case of designed study, we screened our recently obtained novel acetylenic steroidalbiotransformed products [(1) 8-β-methyl-14-α-hydroxyΔ4tibolone (2) 9-α-HydroxyΔ4 tibolone (3)8-β-methyl-11-β-hydroxyΔ4tibolone (4) 6-β-hydroxyΔ4tibolone, (5) 6-β-9-α-dihydroxyΔ4tibolone (6)7-β-hydroxyΔ4tibolone)] from fungi Cunninghemella Blakesleana to predict their possible biologicaltargets and profiling of ADME properties. Methods: The prediction of pharmacokinetic properties, membrane permeability, and bioavailabilityradar properties was carried out by using Swiss target prediction and Swiss ADME tools, respectively.These metabolites were also subjected to predict the possible mechanism of action along withassociated biological network pathways by using Reactome database. Results: All the six screened compounds possessed excellent drug ability criteria and exhibited exceptionallyexcellent non-inhibitory potential against all five isozymes of the CYP450 enzyme complex,including CYP1A2, CYP2C19, CYP2C9, CYP2D6, and CYP3A4. All the screened compoundsare lying within the acceptable pink zone of bioavailability radar and showing excellent descriptiveproperties. Compounds [1-4 & 6] are showing high BBB (Blood Brain Barrier) permeation, whilecompound 5 is exhibiting high HIA (Human Intestinal Absorption) property of (Egan Egg). Conclusion: In conclusion, the results of this study smartly reveal that in-silico based studies areconsidered to provide robustness towards a rational drug design and development approach; therefore,in this way, it helps to avoid the possibility of failure of drug candidates in the later experimentalstages of drug development phases | ||
| 700 | 1 | |a Rafi, Sidra |e verfasserin |4 aut | |
| 700 | 1 | |a Ishrat, Urooj |e verfasserin |4 aut | |
| 700 | 1 | |a Shafiga, Alekberzadeh |e verfasserin |4 aut | |
| 700 | 1 | |a Dashdamirova, Gulnara |e verfasserin |4 aut | |
| 700 | 1 | |a Leyla, Vazirova |e verfasserin |4 aut | |
| 700 | 1 | |a Iqbal, Heydarov |e verfasserin |4 aut | |
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