UNASSIGNED: To date, effective treatment, prophylaxis, and control of @entity378 is mainly dependent on the use of drugs. However, @entity1 noncompliance with prescribed anti- @entity378 treatment schemes remains a major problem confronting successful pharmacotherapeutic outcomes. Thus, the development of alternative delivery systems that can improve adherence for the existing anti- @entity378 bioactives has been intensified in recent times. The aim of this investigation was to engineer an optimal, thermodynamically stable oral film (OF) formulation containing a key anti- @entity378 agent, @entity5585 ( @entity34878 ), employing molecular modeling and experimental tools. Four @entity34878 -loaded film variants (OF 1, @entity1697 , OF 3, OF 4) were constructed in silico and then prepared in vitro using the Accelrys Materials Studio software and solvent casting method, respectively. Screening and selection of the optimal OF was based on the computation of the total interaction energy (ET), kinetic energy (EK), solubility parameter (S), and @entity2101 ( @entity2101 ) as well as determining mass, thickness, dissolution and disintegration times, dissolution pH, drug loading capacity, and surface morphology in vitro. @entity1697 was selected as the optimal formulation as it displayed the lowest ET (-8006.28 kcal/mol), dissolution time (9.96 min), disintegration time (56.49 s), and weight (39.33 mg); moderate EK (1052.98 kcal/mol); highest S (44.55 (J/cm(3))(0.5)) and @entity2101 (1.99 * 10(9) J/m(3)), slim dimension (166  m), good and unvarying drug loading capacity (98.04%), acceptable dissolution pH (6.70), and well-layered surface topography. The drug release behavior of the optimal @entity1697 was best elucidated with the zero order (R(2) = 0.97) and Korsmeyer-Peppas (R(2) = 0.99) models. X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and differential scanning calorimetry (DSC) analyses showed that @entity1697 was made of physically mixed multiple component polymeric and nonpolymeric compounds. @entity1697 was semicrystalline in nature and displayed a dual phased ex vivo mucosal permeation pattern. In silico and in vitro physicomechanical quantities revealed @entity1697 's flexibility, robustness, and compressibility. @entity1697 was most stable under controlled environmental humidity, pressure, and temperature conditions in silico and in vitro. @entity1697 was potentially non-cytotoxic and biocompatible. Succinctly, this work demonstrated the applicability of a combination of atomistic molecular mechanics and dynamics calculations as well as experimental analyses to the fabrication, screening, optimization, and characterization of drug formulations. Lastly, the fabricated @entity1697 formulation can function as a potential alternative for the effective loading and delivery of @entity34878 .

Combined Atomistic Molecular Calculations and Experimental Investigations for the Architecture, Screening, Optimization, and Characterization of XXXX Containing Oral Film Formulations for @entity378 Management.

@entity1 :: ('9606', 'Species') :: ['patient'] @entity5585 :: ('MESH:D011718', 'Chemical') :: ['pyrazinamide'] @entity1697 :: ('MESH:D009062', 'Disease') :: ['OF 2'] @entity2101 :: ('MESH:C538394', 'Disease') :: ['CED', 'cohesive energy density'] @entity34878 :: ('CHEBI:30953', 'Chemical') :: ['PYZ'] @entity378 :: ('MESH:D014376', 'Disease') :: ['tuberculosis (TB) infection', 'TB']
@entity5585 :: (MESH:D011718,Chemical) :: ['Pyrazinamide']
