@article { ISI:000313077100009,
	title = {Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study},
	journal = {Journal of Molecular Modeling},
	volume = {19},
	number = {1},
	year = {2013},
	month = {JAN},
	pages = {109-118},
	publisher = {SPRINGER},
	address = {233 SPRING ST, NEW YORK, NY 10013 USA},
	abstract = {<p>Benzimidazole-based polymer membranes like poly(2,5-benzimidazole) (ABPBI) doped with phosphoric acid (PA) are electrolytes that exhibit high proton conductivity in fuel cells at elevated temperatures. The benzimidazole (BI) moiety is an important constituent of these membranes, so the present work was performed in order to achieve a molecular understanding of the BI-PA interactions in the presence of varying levels of the PA dopant, using classical molecular dynamics (MD) simulations. The various hydrogen-bonding interactions, as characterized based on structural properties and hydrogen-bond lifetime calculations, show that both BI and PA molecules exhibit dual proton-acceptor/donor functionality. An examination of diffusion coefficients showed that the diffusion of BI decreases with increasing PA uptake, whereas the diffusion of PA slightly increases. The hydrogen-bond lifetime calculations pointed to the existence of competitive hydrogen bonding between various sites in BI and PA.</p>},
	keywords = {Diffusion coefficient, Hydrogen bond, molecular dynamics, Radial distribution functions},
	issn = {1610-2940},
	doi = {10.1007/s00894-012-1519-8},
	author = {More, Minal and Pahari, Swagata and Roy, Sudip and Venkatnathan, Arun}
}
@article {48747,
	title = {Exploration of different solid variants of the anticancer medication Panobinostat (PNB) with improved physicochemical attributes},
	journal = {Journal of Molecular Structure},
	volume = {1292},
	year = {2023},
	month = {NOV },
	pages = {136086},
	type = {Article},
	abstract = {<p>
	Panobinostat (PNB), is a medication used for the treatment of multiple myeloma. It is a BCS Class II drug with strong permeability and poor solubility. Therefore, it is highly desirable to investigate novel PNB variants with improved physiochemical properties. In this regard, several solid forms of PNB have been produced employing mechanochemistry and solution crystallisation techniques using a variety of GRAS (Generally Recognized as Safe) salt formers, notably oxalic acid (OA), fumaric acid (FA), maleic acid (MA), and succinic acid (SA). Powder X-Ray Diffraction (PXRD), Single Crystal X-Ray Diffraction (SCXRD), and thermal analysis such as Thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC) were used to characterize all the synthesised molecular adducts. Hirshfeld surfaces and fingerprint plots demonstrate that the molecular entities are stabilized by O \&amp; BULL;\&amp; BULL;\&amp; BULL;H, C \&amp; BULL;\&amp; BULL;\&amp; BULL;H, C \&amp; BULL;\&amp; BULL;\&amp; BULL;C and H \&amp; BULL;\&amp; BULL;\&amp; BULL;H intermolecular interactions. Moreover, the solubility of parent PNB and its molecular adducts in pH 1.2/pH 6.8 was evaluated at room temperature. In every instance, an increase in the solubility of molecular salts relative to the parent medication is seen, notably PNB.MA exhibits enhanced solubility of 0.294 mg/ml, a 73fold increase over the parent PNB. Furthermore, it is observed that this upsurge in solubility of all the forms is static at pH 1.2. A thorough analysis of the recovered residue after solubility showed that most of the molecular adducts were stable at pH 6.8 and did not display any phase change or dissociation (with the exception of PNB.MA), but at pH 1.2 they transferred into a new stable form and extensive analysis confirmed that it converted into PNB.Cl salt. To the best of our knowledge, this is the first report on novel solid forms of PNB with enhanced physicochemical properties which implies that the obtained PNB molecular adduct may help in the development of improved PNB formulations.</p>
},
	keywords = {Hydrogen bond, Molecular adducts, solubility, Solvates},
	issn = {0022-2860},
	doi = {10.1016/j.molstruc.2023.136086},
	author = {Kenguva, Gowtham and Giri, Lopamudra and Rout, Smruti Rekha and Acharya, Achyuta Nanda and Dandela, Rambabu}
}
