Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach
Introduction: Multidrug resistance (MDR) is primarily associated with reduced intracellular drug accumulation owing to overexpression of p-glycoprotein, an active efflux transporter. Competitive inhibition or allosteric modulation of p-glycoprotein may alter the pharmacokinetics of the drugs that se...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Shahrekord University of Medical Sciences
2023-04-01
|
| Series: | Journal of HerbMed Pharmacology |
| Subjects: | |
| Online Access: | http://herbmedpharmacol.com/PDF/jhp-12-241.pdf |
| _version_ | 1797839593916071936 |
|---|---|
| author | Chandana Roy Pratiti Ghosh |
| author_facet | Chandana Roy Pratiti Ghosh |
| author_sort | Chandana Roy |
| collection | DOAJ |
| description | Introduction: Multidrug resistance (MDR) is primarily associated with reduced intracellular drug accumulation owing to overexpression of p-glycoprotein, an active efflux transporter. Competitive inhibition or allosteric modulation of p-glycoprotein may alter the pharmacokinetics of the drugs that serve as substrates, resulting in enhanced drug bioavailability and tissue penetration. This study endeavors to assess the efficacy of the components of reno-protective herbs in the inhibition of p-glycoprotein activity thereby enhancing the possibility of the retention of co-administered renal medications inside the target cells. Methods: Drug-likeness and pharmacokinetic properties were determined to ensure the safety and efficacy of herbal constituents. Molecular docking employing the CDOCKER module of Discovery Studio was performed to investigate the binding affinity between the active constituents and the p-glycoprotein receptor (6C0V). Molecular dynamics simulation was utilized to further assess the stability of the complex of receptors with the component bearing its maximal affinity. Results: The analyses suggested that the inhibitors viz., atisine, kutkin, and embelin from Aconitum heterophyllum, phylloquinone from Calendula officinalis, stigmasterol from Paederia foetida, and convallamarogenin from Convallaria majalis demonstrated maximum binding affinity towards p-glycoprotein. Conclusion: Atisine may thus be identified as the lead compound in the augmentation of drug bioavailability inside the cell, along with its reno-protective efficacy. |
| first_indexed | 2024-04-09T16:00:32Z |
| format | Article |
| id | doaj.art-374ea25d7862479a99bd1c0ae4f50987 |
| institution | Directory Open Access Journal |
| issn | 2345-5004 |
| language | English |
| last_indexed | 2024-04-09T16:00:32Z |
| publishDate | 2023-04-01 |
| publisher | Shahrekord University of Medical Sciences |
| record_format | Article |
| series | Journal of HerbMed Pharmacology |
| spelling | doaj.art-374ea25d7862479a99bd1c0ae4f509872023-04-25T12:41:55ZengShahrekord University of Medical SciencesJournal of HerbMed Pharmacology2345-50042023-04-0112224124910.34172/jhp.2023.26jhp-44751Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approachChandana Roy0Pratiti Ghosh1Department of Physiology, West Bengal State University, Kolkata-700126, IndiaDepartment of Physiology, West Bengal State University, Kolkata-700126, IndiaIntroduction: Multidrug resistance (MDR) is primarily associated with reduced intracellular drug accumulation owing to overexpression of p-glycoprotein, an active efflux transporter. Competitive inhibition or allosteric modulation of p-glycoprotein may alter the pharmacokinetics of the drugs that serve as substrates, resulting in enhanced drug bioavailability and tissue penetration. This study endeavors to assess the efficacy of the components of reno-protective herbs in the inhibition of p-glycoprotein activity thereby enhancing the possibility of the retention of co-administered renal medications inside the target cells. Methods: Drug-likeness and pharmacokinetic properties were determined to ensure the safety and efficacy of herbal constituents. Molecular docking employing the CDOCKER module of Discovery Studio was performed to investigate the binding affinity between the active constituents and the p-glycoprotein receptor (6C0V). Molecular dynamics simulation was utilized to further assess the stability of the complex of receptors with the component bearing its maximal affinity. Results: The analyses suggested that the inhibitors viz., atisine, kutkin, and embelin from Aconitum heterophyllum, phylloquinone from Calendula officinalis, stigmasterol from Paederia foetida, and convallamarogenin from Convallaria majalis demonstrated maximum binding affinity towards p-glycoprotein. Conclusion: Atisine may thus be identified as the lead compound in the augmentation of drug bioavailability inside the cell, along with its reno-protective efficacy.http://herbmedpharmacol.com/PDF/jhp-12-241.pdfmultidrug resistanceefflux transporterbiological availabilityherbsdocking |
| spellingShingle | Chandana Roy Pratiti Ghosh Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach Journal of HerbMed Pharmacology multidrug resistance efflux transporter biological availability herbs docking |
| title | Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach |
| title_full | Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach |
| title_fullStr | Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach |
| title_full_unstemmed | Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach |
| title_short | Co-administration of herbal inhibitors of P-glycoprotein with renal drugs enhance their bioavailability– In silico approach |
| title_sort | co administration of herbal inhibitors of p glycoprotein with renal drugs enhance their bioavailability in silico approach |
| topic | multidrug resistance efflux transporter biological availability herbs docking |
| url | http://herbmedpharmacol.com/PDF/jhp-12-241.pdf |
| work_keys_str_mv | AT chandanaroy coadministrationofherbalinhibitorsofpglycoproteinwithrenaldrugsenhancetheirbioavailabilityinsilicoapproach AT pratitighosh coadministrationofherbalinhibitorsofpglycoproteinwithrenaldrugsenhancetheirbioavailabilityinsilicoapproach |