This is an Accepted Manuscript, which has been through the Royal Society of Chemistry peer review process and has been accepted for publication.Accepted Manuscripts are published online shortly after acceptance, before technical editing, formatting and proof reading. Using this free service, authors can make their results available to the community, in citable form, before we publish the edited article. We will replace this Accepted Manuscript with the edited and formatted Advance Article as soon as it is available.You can find more information about Accepted Manuscripts in the author guidelines. The investigations of structural reactivity, molecular interactions and vibrational characterization of pharmaceutical drug are helpful to understand their behaviour. The aim of this study is to determine the molecular, electronic and chemical properties of an antibiotic drug, nitrofurantoin (NF), after cocrystallisation with 3-aminorbenzoic acid (3ABA) and to understand as to how those changes lead to variation of properties in the cocrystal, NF-3ABA. NF-3ABA formation is explained by the stabilization via hydrogen-bond network between NF and 3ABA molecules. To validate the results obtained by QTAIM theory and to study the long-range forces, such as van der Waals interactions, steric effects in NF-3ABA, the reduced density gradient (RDG) and the isosurface have been plotted using Multiwfn software. QTAIM and isosurface analysis suggested that the hydrogen bonding interactions present in the NF-3ABA are moderate in nature. The calculated HOMO-LUMO energy gap shows that the NF-3ABA is more active than NF and 3ABA. Chemical reactivity descriptors are calculated to understand the various aspects of pharmacological sciences. Chemical reactivity parameters show that the NF-3ABA is more softer and chemically more reactive than NF. The results suggest that cocrystals can be a feasible alternative for positively changing the targetted physicochemical properties of an active pharmaceutical ingredient (API).
Numerous studies have been carried out during last 20-25 years by different agencies to trace the courses of palaeo river Sarasvati. Varying number of courses of river Sarasvati have been suggested by the different workers in the north-western region. Taking advantage of the developments in satellite/sensor and digital image processing technologies an attempt has been made to rediscover the course of river Sarasvati and solve the controversy regarding its exact course, in the sand covered Thar desert region. Data available from a variety of ground investigations carried out by different agencies working in this area have been analyzed in support of confirmation ofpalaeo channels, along the courses mapped under the present study. The results indicate that the river Sarasvati had its course through river Ghaggar and did not drain along the Aravalli hills. Also it did not shift its course drastically and continuously from east to west, as suggested by earlier workers. The image anomalies indicate that river Sarasvati flowed parallel to the river Indus as an independent river system (closer to the north-western Indian border) and did not flow through present course of river Nara. The findings raise the doubt that "Rise along Delhi-Hardwar ridge" as suggested by earlier workers was the main cause for west-ward shift of Sarasvati river and ultimate drainage desiccation in the northwestern region. The analysis indicates towards rise in Himalayas/ Siwaliks and consequent displacements in the Siwaliks and its foot hills region (in the form of Yamuna and Satlej tear faults) as the main cause for drainage desiccation and disappearance of river'Sarasvati.
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