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Context: Screening of cocrystals of active pharmaceutical ingredients is important in the development of pharmaceutical compounds because it improves bioavailability, stability, solubility, and many other physicochemical properties. In this work, quantum chemical calculations were utilized for the computational evaluation of the cocrystal screening of benznidazole (BZN) API via hydrogen bonding with four coformers (maleic acid, malonic acid, oxalic acid, and salicylic acid), and they contain carboxylic groups. The nitrogen of the imidazole ring in benznidazole and the carboxylic group of the coformer form a hetero-synthon connected by a strong hydrogen bond. The strength of the hydrogen bonding interaction O-H…N was measured using various tools. It was found that in comparison to BZN cocrystals with malonic acid, oxalic acid, and salicylic acid, the O-H…N interaction in the BZN-maleic acid cocrystal had higher interaction energy, indicating it had stronger hydrogen bonding. The strength of the hydrogen bond O-H…N for synthons was discovered to be more beneficial than the C-H…O interaction, as confirmed by ESP analysis. The BZN-salicylic acid cocrystal was found to be more reactive and polarizable, whereas the BZN-malonic acid cocrystal was more stable. Cocrystals of benznidazole exhibited better physicochemical characteristics than API benznidazole, as indicated by electron transition properties between the most significant orbitals., Methods: The computational evaluation for the screening of benznidazole cocrystals was performed in Gaussian 16 software using density functional theory (DFT) with the hybrid functional B3LYP and the basis set 6-311 +  + G(d,p). The UV-Vis absorption spectrum in solvent water was analyzed using the TD-DFT/6-311 +  + G(d,p) method to determine the influence of the solvent in cocrystals using a polarizable continuum model. The strength of the hydrogen bonding interactions O-H…N in each of those mentioned cocrystals was used to screen the cocrystals using tools such as thermodynamic probability, ESP analysis, QTAIM analysis, and NBO analysis. The pairing energy of interaction was measured by determining H-bond donor ( α max ) and H-bond acceptor ( β max ) parameters for hydrogen bonds from maxima and minima on the ESP surface. GaussView 06 software was used to create, visualize, and plot the optimized structure of the cocrystal and HOMO-LUMO orbitals. The AIMALL (10.05.04) software package generated the molecular graph for intra- and intermolecular interactions. The RDG-scatter plot, MEP map, and ELF plot were rendered from Multiwfn 8.0 and VMD 1.9.1 software., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Coptis teeta Wall., an endangered but valuable medicinal species having various folklore uses in Indian and Chinese Traditional system of medicine. Its distribution is restricted to India, China and Tibet. In India, C. teeta is traditionally used in joint disorders, urinary infections and inflammatory diseases, however the scientific validation is missing. Thus, the present study aims to validate the anti-lithiatic and anti-gout activity of C. teeta rhizome extract (CTME) through in-vitro biological assays. The metabolic fingerprinting of CTME through reverse phase-high performance liquid chromatography-photodiode array (RP-HPLC-PDA) showed the presence of five benzyl-isoquinoline alkaloids, namely berberine (2.59%), coptisine (0.746%) jatrorrhizine (0.133%), palmatine (0.03%) and tetrahydropalmatine (0.003%). The anti-gout potency analysed via in-vitro xanthine oxidase (XOD) inhibition assay, followed by HPTLC (High performance thin layer chromatography) mediated bio-autographic inhibition of XOD signifies that CTME exhibit strong inhibition of XOD (IC 50 : 3.014 μg/ml), insignificantly different (p > 0.05) from allopurinol (IC 50 : 2.47 μg/ml). The XOD bioautographic assay advocates that the efficacy is primarily due to berberine and coptisine alkaloids. The CTME has significant anti-lithiatic activity, and thereby limiting the progression of crystal nidus formation, mediated via inhibition of calcium oxalate crystals nucleation and aggregation. Additionally, the extract also exhibits potential effect on inhibition of oxidative stress associated inflammation, which plays crucial role in alleviating urolithiasis and gouty conditions. Validating the traditional claims of C. teeta will not only confirm its medicinal benefits for targeted pathological conditions but also enhance its industrial demand., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

The present study has been planned to evaluate the impact of seasonal variation in labdane-type diterpenoids namely isoforskolin, forskolin, 1,9-dideoxyforskolin and 1-deoxyforskolin in Coleus forskholii (roots). The plant samples were harvested in different seasons from our experimental field located at CSIR-NBRI garden, Lucknow (India) and metabolite contents were estimated through validated high performance thin layer chromatography (HPTLC) method. The HPTLC plate was developed in tertiary mobile phase of toluene-ethyl acetate-methanol (8.5-1-0.05 v/v) for separation of all the four metabolites. The metabolite content viz. isoforskolin, forskolin, 1,9-dideoxyforskolin and 1-deoxyforskolin varies from 0.0247% to 0.198%, 0.238 to 0.730%, 0.056 to 0.161% and 0.0401 to 0.332% on dry weight basis respectively. The maximum content of metabolites was recorded in winter season and was found optimum for harvesting of C. forskholii roots. Optimization of harvesting season for this industrially valuable medicinal plant will lead to sustainable sources of good quality raw material to herbal drug industry.

The genus Berberis has high significance in Indian and other traditional systems of medicine due to the presence of iso -quinoline alkaloids. This study was conducted to record the metabolic variation in eight Berberis spp. collected from the Western Himalayan region. The RP-HPLC-PDA chromatogram separates the markers jatrorrhizine, palmatine and berberine at specific retention time, 11.45, 16.41 and 18.15 min respectively. The method was validated on linearity, precision and recovery indices as per International Conference on Harmonisation (ICH) guidelines. The maximum content of berberine, palmatine and jatrorrhizine was found in Berberis asiatica (1.74% ± 0.032, 1.63% ± 0.028 and 0.264% ± 0.012, respectively) on % dry weight basis. This study will help in phyto-marker-based identification and differentiation of various Berberis species, which can be used as an alternative to the official drug Daruharidra i.e. Berberis aristata .

Malnutrition and hunger is a serious global issue, however, wild fruits possess the potential of combatting it being rich in nutrients. Stereospermum chelonoides (L.f.) DC., commonly known as "Patala" in Ayurvedic text, is a large wild tree bearing edible, yet, underutilized fruits consumed by the locals in Western parts of India and neighboring countries. The present study focuses on the nutritional profile of S. chelonoides fruit along with quantification of bioactive constituents using RP-HPLC-PDA and evaluation of in-vitro anti-oxidant and, anti-microbial activity. The fruit was found rich in nutritional composition having protein (2.41 % ± 0.007), fibre (3.46 % ± 0.02) and carbohydrate (90.19 % ± 1.73) with energy value of 368.2 ± 3.94 Kcal/100g. The elemental analysis of fruit resulted in macronutrients Ca, Mg and Na and micronutrients Fe, Mn, Zn, and Cu in amounts comparable to common marketed fruits. The RP-HPLC-PDA analysis revealed the presence of six phenolic compounds in all 3 extracts made from the fruit in which highest amount are present in hydro-alcoholic extract. All the extracts exhibited potent antioxidant activity evaluated through DPPH assay and oxygen radical absorbing capacity (ORAC), with highest activity in hydro-alcoholic extract. All the analyzed extracts also exhibited potent inhibition, against four human pathogens namely Pseudomonas aeruginosa , Vibrio cholerae , Escherichia coli, and Shigella flexneri . Therefore, it is evident from the study that the fruit of S. chelonoides has immense potential as a nutraceutical supplement and may help in the management of nutrient deficiency and malnutrition among rural and tribal communities., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2024 The Authors.)