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Related Concept Videos

Biopharmaceutical Factors Influencing Drug Product Design: Overview01:22

Biopharmaceutical Factors Influencing Drug Product Design: Overview

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Rational drug product design integrates knowledge of the drug’s physicochemical properties, formulation components, manufacturing techniques, and intended route of administration. Each factor influences the drug’s performance, including how it is released, absorbed, and eliminated in the body.The physicochemical properties of a drug—such as solubility, stability, and particle size—affect its compatibility with excipients and the choice of dosage form. Excipients, though...
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Formulation and Manufacturing Process: Physical Attributes of Generic Tablets and Capsules01:18

Formulation and Manufacturing Process: Physical Attributes of Generic Tablets and Capsules

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Bioequivalence in generic drugs, such as tablets and capsules, refers to their pharmaceutical equivalence to the brand-name counterparts. However, for therapeutic equivalence, manufacturers must also consider physical attributes like size, shape, and weight (FDA Guidance for Industry, December 2003). Discrepancies in these aspects could impact patient compliance and cause medication errors. For instance, swallowing difficulties, often experienced with larger tablets or capsules, can lead to...
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Pharmaceutical Alternatives: Polymorphic Form-Related and Particle Size-Related Therapeutic Nonequivalence01:27

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Changes in polymorphic forms can significantly influence the bioavailability of poorly soluble drugs. Although the FDA defines pharmaceutical equivalence based on having the same active ingredient, dosage form, and route of administration, it does not automatically disqualify products with different polymorphic forms. This means two products with different polymorphs can still be deemed pharmaceutically equivalent. However, polymorphic differences can affect properties like wettability,...
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Factors Influencing Drug Absorption: Pharmaceutical Parameters01:28

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Solid dosage forms such as tablets and capsules undergo rigorous manufacturing processes to ensure stability and effectiveness. Their dissolution and absorption properties are influenced significantly by the choice of excipients (inactive ingredients that serve various roles in the formulation), and the methodology applied during production. The manufacturing parameters, such as compression force and granulation techniques, significantly affect dissolution rates. Elevated compression forces...
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Bioavailability Enhancement: Drug Stability Enhancement and GI Retention01:05

Bioavailability Enhancement: Drug Stability Enhancement and GI Retention

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Body:Improving a drug's stability in the gastrointestinal (GI) tract is paramount for enhancing its bioavailability and therapeutic effectiveness. Various strategies are employed to protect the drug from the harsh gastric milieu and to ensure its release and absorption at the desired site within the GI tract.Polymer coatings are one such method used to shield drugs from the stomach's acidic environment. By preventing premature drug release, these coatings improve the bioavailability of unstable...
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Related Experiment Video

Updated: Oct 15, 2025

Transport Properties of Ibuprofen Encapsulated in Cyclodextrin Nanosponge Hydrogels: A Proton HR-MAS NMR Spectroscopy Study
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Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation.

Haoshi Gao1,2, Yan Su1, Wei Wang1

  • 1State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau 999078, China.

Asian Journal of Pharmaceutical Sciences
|October 27, 2021
PubMed
Summary

This study integrates computational tools to create an improved andrographolide (AG) formulation using cyclodextrins (CDs) and TPGS. The new formulation significantly enhances AG

Keywords:
AndrographolideCyclodextrinsIntegrated computer-aided formulation designMachine learningMolecular dynamic simulationPhysiologically based absorption modeling

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Area of Science:

  • Pharmaceutical Sciences
  • Computational Chemistry
  • Drug Delivery

Background:

  • Traditional formulation development is inefficient, relying on costly and time-consuming trial-and-error methods.
  • Andrographolide (AG) formulations often suffer from poor aqueous solubility and bioavailability.
  • There is a need for advanced methodologies to optimize drug formulation design.

Purpose of the Study:

  • To develop an enhanced andrographolide (AG) /cyclodextrin (CD) formulation using integrated computational tools.
  • To investigate the binding affinity and inclusion mechanism of AG/CD complexes.
  • To evaluate the in vivo performance and bioavailability of the novel ternary formulation.

Main Methods:

  • Machine learning (lightGBM) for predicting binding free energy of AG/CD inclusion complexes.
  • Molecular dynamic simulations to elucidate the AG/γ-CD inclusion mechanism.
  • Physiologically Based Absorption Modeling (PBAM) for simulating in vivo behavior.
  • Experimental validation using phase solubility, DSC, FTIR, NMR, cell, and animal studies.

Main Results:

  • AG/γ-CD inclusion complexes exhibited the strongest binding affinity, confirmed by phase solubility studies.
  • Molecular dynamic simulations revealed the inclusion mechanism, supported by DSC, FTIR, and NMR data.
  • The AG-CD-TPGS ternary system demonstrated significantly increased intracellular uptake and absorptive transport in cell models.
  • Relative bioavailability in rats increased by 2.6-fold vs. crude AG and 1.59-fold vs. commercial pills.

Conclusions:

  • This research presents the first integration of computational tools (machine learning, MD simulation, PBAM) for pharmaceutical formulation design.
  • A novel AG-CD-TPGS ternary formulation was successfully developed, showing marked improvements in solubility, dissolution, and bioavailability.
  • The integrated computational approach offers a robust and efficient methodology for accelerating pharmaceutical formulation development.