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Molecular Interaction Studies of Phosphatidylcholine As Drug Delivery Substrate For Asenapine Maleate


Affiliations
1 University College of Pharmaceutical Sciences, Andhra University, Visakhapatnam - 530 003, India
2 Certum Analytics, Certum Ventures Private Limited, Hyderabad - 500 023, India
3 Aditya Pharmacy College, Surampalem - 533 437, India
 

Phospholipid complexes have become promising delivery systems for delivery of drugs with poor bioavailability like asenapine maleate. To improve the bioavailability of asenapine maleate, phospholipid complex was chosen for the drug with Phospholipon 90 G (phosphatidylcholine). The automated molecular docking calculation for asenapine and maleate individually with phospholipid was performed by AutoGrid 4.2.6, a docking program. The van der Waals hydrogen bond, electrostatic potential energy and desolvation free energy grid maps were calculated by AutoDock parameter set- and distance-dependent dielectric functions respectively. The change in free energy was specifically seen for the complex between asenapine and phospholipid which exhibited least binding docking energy of –3.86 kcal/mol among the summary of 25 poses. Finally, molecular docking studies confirmed that the asenapine is able to make a complex with phosphatidylcholine, plausibly on account of its structural similarity with phospholipid in its physiochemical properties.

Keywords

Asenapine, Binding Docking Energy, Maleate, Phosphatidylcholine.
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  • Molecular Interaction Studies of Phosphatidylcholine As Drug Delivery Substrate For Asenapine Maleate

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Authors

A. Harani
University College of Pharmaceutical Sciences, Andhra University, Visakhapatnam - 530 003, India
J. VijayaRatnam
University College of Pharmaceutical Sciences, Andhra University, Visakhapatnam - 530 003, India
B. Dipankar
Certum Analytics, Certum Ventures Private Limited, Hyderabad - 500 023, India
D. Sathis Kumar
Aditya Pharmacy College, Surampalem - 533 437, India
M. Bhagya Lalitha
Aditya Pharmacy College, Surampalem - 533 437, India
S. P. N. Kumar
Aditya Pharmacy College, Surampalem - 533 437, India

Abstract


Phospholipid complexes have become promising delivery systems for delivery of drugs with poor bioavailability like asenapine maleate. To improve the bioavailability of asenapine maleate, phospholipid complex was chosen for the drug with Phospholipon 90 G (phosphatidylcholine). The automated molecular docking calculation for asenapine and maleate individually with phospholipid was performed by AutoGrid 4.2.6, a docking program. The van der Waals hydrogen bond, electrostatic potential energy and desolvation free energy grid maps were calculated by AutoDock parameter set- and distance-dependent dielectric functions respectively. The change in free energy was specifically seen for the complex between asenapine and phospholipid which exhibited least binding docking energy of –3.86 kcal/mol among the summary of 25 poses. Finally, molecular docking studies confirmed that the asenapine is able to make a complex with phosphatidylcholine, plausibly on account of its structural similarity with phospholipid in its physiochemical properties.

Keywords


Asenapine, Binding Docking Energy, Maleate, Phosphatidylcholine.

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DOI: https://doi.org/10.18520/cs%2Fv115%2Fi3%2F499-504