01869nas a2200157 4500008004100000022001400041245012500055210006900180260000900249300001400258490000700272520125300279100002601532700002201558856013101580 2020 eng d a1528-748300aAnalysis and artificial neural network prediction of melting properties and ideal mole fraction solubility of cocrystals0 aAnalysis and artificial neural network prediction of melting pro cSEP  a5745-57590 v203 a

Different artificial neural network (ANN) models have been developed and examined for prediction of cocrystal properties based on pure component physical properties only. From the molecular weight, melting temperature, melting enthalpy, and melting entropy of the pure compounds, the corresponding melting properties of the cocrystals and the cocrystal ideal solubility have been successfully predicted. Notably, no information whatsoever about the cocrystals is needed, besides the identification of the two compounds from which the cocrystal is formed. In total, 30 cocrystal systems of 8 different model components, namely, theophylline, piracetam, gabapentin-lactam, tegafur, nicotinamide, salicylic acid, syringic acid, and 4,4'-bipyridine, with distinct coformers have been chosen as the model systems for the construction of ANN models. In all the cases, 70% of the data points have been used to train the model, and the rest were used to test the capability of the model (as a validation set) as selected through a random selection process. The training process was stopped with overall r(2) values above 0.986. In particular, the models capture how the coformer structure influences the targeted physical properties of cocrystals.

1 aGamidi, Rama, Krishna1 aRasmuson, Ake, C. uhttp://library.ncl.res.in/content/analysis-and-artificial-neural-network-prediction-melting-properties-and-ideal-mole-fraction01086nas a2200193 4500008004100000245008900041210006900130260000800199300001400207490000700221520042400228100002600652700002200678700002100700700001900721700002000740700002100760856011100781 2021 eng d00aSeparation of a diastereomeric diol pair using the mechanical properties of crystals0 aSeparation of a diastereomeric diol pair using the mechanical pr cOCT a7056-70600 v233 aWe report the separation of a (2S,3R/S)-3-ethyl-1-phenylhex-5-ene-2,3-diol (ephd) diastereomeric pair with visually indistinguishable acicular morphologies based on their mechanical responses, which is found to be more efficient than conventional separation methods. Furthermore, the molecular crystals of (2S,3R)-ephd show elastic deformation, while (2S,3S)-ephd fractures in a brittle manner under similar conditions.1 aGamidi, Rama, Krishna1 aDandawate, Monica1 aChoudhury, Rahul1 aTothadi, Srinu1 aNangia, Ashwini1 aReddy, Srinivasa uhttp://library.ncl.res.in/content/separation-diastereomeric-diol-pair-using-mechanical-properties-crystals01341nas a2200265 4500008004100000022001400041245014000055210006900195260000800264300001500272490000600287520042800293653000600721653000600727653003100733653001800764653002800782653001700810653002100827653002600848100002600874700002300900700002600923856012600949 2022 eng d a2365-654900aTransition metal- and oxidant-free regioselective synthesis of 3,4,5-trisubstituted pyrazoles by means of [3+2] cycloaddition reactions0 aTransition metal and oxidantfree regioselective synthesis of 345 cMAR ae2022006050 v73 a

A highly efficient regioselective synthesis of 3,4,5-trisubstituted pyrazoles via transition metal- and oxidant-free, three component [3+2] cycloaddition with thiazolidinedione chalcones, benzaldehydes and N-tosylhydrazine is described. The reaction proceeds through C-C and C-N bond formations under mild reaction conditions to produce structurally diverse polysubstituted pyrazoles in moderate to good yields.

10a310a410a5-trisubstituted pyrazoles10aCycloaddition10aMulticomponent reaction10aOxidant free10aRegioselectivity10aTransition metal free1 aAllaka, Bhargava, Sai1 aBasavoju, Srinivas1 aGamidi, Rama, Krishna uhttp://library.ncl.res.in/content/transition-metal-and-oxidant-free-regioselective-synthesis-345-trisubstituted-pyrazoles01182nas a2200193 4500008004100000022001400041245012000055210006900175260001000244520045000254653001600704653002500720653001300745100002300758700002300781700002600804700002800830856013000858 2023 eng d a1477-052000a2-Amino-5-methylene-pyrimidine-4,6-dione-based Janus G-C nucleobase as a versatile building block for self-assembly0 a2Amino5methylenepyrimidine46dionebased Janus GC nucleobase as a  c AUG 3 a

This communication reports a nature-inspired Janus G-C nucleobase featuring two recognition sites: DDA (G mimic) and DAA (C mimic), which is capable of forming a linear tape-like supramolecular polymer structure. As demonstrated herein, the amino group of this self-assembling system can be further modified to yield a highly stable quadruple H-bonding system as well as a masked self-assembling system cleavable upon exposure to light.

10aDNA Triplex10aPeptide nucleic acid10aPolymers1 aWagh, Mahendra, A.1 aShinde, Dinesh, R.1 aGamidi, Rama, Krishna1 aSanjayan, Gangadhar, J. uhttp://library.ncl.res.in/content/2-amino-5-methylene-pyrimidine-46-dione-based-janus-g-c-nucleobase-versatile-building-block02005nas a2200265 4500008004100000022001400041245021100055210006900266260000800335300001200343490000700355520100000362653002501362653002201387653002101409653002201430653002001452100002501472700002601497700002601523700002001549700002001569700002301589856012701612 2023 eng d a0039-791100aUltrasound assisted green protocol for the synthesis of quinoxaline based bisspirooxindoles: crystal structure analysis, enone umpolung, DFT calculations, anti-cancer activity, and molecular docking studies0 aUltrasound assisted green protocol for the synthesis of quinoxal cJUN a835-8540 v533 a

A series of novel quinoxaline based bisspirooxindolo-pyrrolizidines were synthesized through 1,3-dipolar cycloaddition under ultrasonication with shorter reaction time and good yields. The compounds were well characterized by various spectroscopic methods and finally single crystal X-ray diffraction method (4c, 4d). DFT energy calculations confirm the regioselectivity due to enone umpolung effect. The in vitro anti-cancer activity of the synthesized compounds (4a-s) shows that the compounds 4g and 4q exhibited good anti-cancer activity with IC50 values14.51 +/- 1.1 and 11.36 +/- 0.23 mu M against DU-145 prostate cancer cell line; and 16.78 +/- 0.95 and 14.28 +/- 0.64 mu M against Hela cervical cancer cell lines when compared to the standard anti-cancer drug doxorubicin (1.75 +/- 0.06 and 1.35 +/- 0.09 mu M). In silico molecular docking studies indicated that the synthesized compounds may serve as a potential lead for the further development of novel anti-cancer agents.

10aAnti-cancer activity10abisspirooxindoles10aDFT calculations10aHirshfeld surface10aultrasonication1 aBaddepuri, Sravanthi1 aAllaka, Bhargava, Sai1 aGamidi, Rama, Krishna1 aFaizan, Mohmmad1 aPawar, Ravinder1 aBasavoju, Srinivas uhttp://library.ncl.res.in/content/ultrasound-assisted-green-protocol-synthesis-quinoxaline-based-bisspirooxindoles-crystal02244nas a2200229 4500008004100000022001400041245016700055210006900222260000900291490000900300520141200309653001001721653002401731653001501755653000801770653001701778100002501795700002601820700002001846700001801866856013001884 2024 eng d a0022-286000aSynthesis, crystal growth, physicochemical study of 1,3-dihexyl-2-me-thyl-1H-benzo[d]imidazol-3-ium bromide and in silico nonlinear optical property determination0 aSynthesis crystal growth physicochemical study of 13dihexyl2meth cJUL 0 v13073 a

This study encompasses the synthesis and characterization of 1,3-dihexyl-2-methyl-1H-benzo[d]imidazol-3-ium bromide (DHBIB) using techniques such as NMR, IR, and HRMS. The study also explores the influence of different solvents, specifically water and acetonitrile, on the growth of single crystals. An intriguing observation is the transformation of crystal packing from orthorhombic to monoclinic when solvent conditions change, illustrating the pivotal role of the cation in controlling the crystal structure of DHBIB salts. The analysis of its electronic properties reveal a deep -lying LUMO (-3.73 eV), suggesting DHBIB's electron -accepting characteristics. Furthermore, the study records absorption maxima ( lambda max ) at 279 nm and 282 nm in various solvents, demonstrating that DHBIB lacks absorption in the visible range (400-800 nm), making it promising for non-linear optical (NLO) applications. Analysis of the natural bond orbital (NBO) stabilization energies 50.87, 42.12, and 45.33 kcal/mol along pi(C3-C4) -> pi*(C6-C8), pi(C3-C4) -> pi*(C10-C12), and pi (C10-C12) -> pi*(C6-C8) reveal a preference for intramolecular charge transfer in DHBIB. Enhanced first and second -order hyperpolarizabilities ( beta ; 13.47x10 -30 esu, gamma ; 75.36x10 - 36 esu) compared to benzimidazole and benzimidazolium salicylate salt further supports its potential for NLO applications.

10aDHBIB10aHyperpolarizability10aMonoclinic10aNBO10aOrthorhombic1 aSiddiqui, Zahir, Ali1 aGamidi, Rama, Krishna1 aSekar, Nagaiyan1 aMore, Sandeep uhttp://library.ncl.res.in/content/synthesis-crystal-growth-physicochemical-study-13-dihexyl-2-me-thyl-1h-benzodimidazol-3-ium02377nas a2200193 4500008004100000022001400041245020900055210006900264260000900333300001400342490000700356520157400363100002501937700002601962700001901988700002402007700002302031856012902054 2024 eng d a1144-054600aUltrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions0 aUltrasoundassisted ionic liquidmediated green method for synthes cJUN  a9970-99800 v483 a

The aim of the study is to develop the synthesis of a novel series of potent anti-tubercular (anti-TB) activity of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidine derivatives via an efficient green approach achieved by using an ionic liquid ([Bmim]BF4) under ultrasonication. The title compounds 4a-4ad with a general molecular formula CaHbX(0-2)NcOd (X = F/Cl/Br) were produced with high yields in shorter reaction time and well characterized by using spectral techniques; and finally single crystal X-ray diffraction method (4b). The newly synthesized compounds were evaluated for their in vitro anti-TB activity against Mycobacterium tuberculosis H37Rv strain. Among all, six compounds 4e (C36H29N5O4), 4g (C34H28N4O3), 4q (C36H28F2N4O2), 4r (C36H28ClFN4O2), 4y (C36H29BrN4O2) and 4z (C36H28BrFN4O2) exhibited significant anti-TB activity with MIC value 6.25 mu g mL-1, when compared to the standard drug ethambutol (MIC:1.56 mu g mL-1). In silico molecular docking studies were performed against M. tuberculosis enoyl-acyl carrier protein reductase inhibitor. The compounds 4o, 4p, 4y and 4aa were exhibited least binding energies -12.58, -12.61, -12.58 and -12.57 kcal mol-1, respectively. These results reveal that the produced compounds might be used for the future generation of novel anti-TB drugs. The study aims to develop and synthesis of a novel series of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidine derivatives as potent anti-TB agents via an efficient green approach by using an ionic liquid ([Bmim]BF4) under ultrasonication.

1 aBaddepuri, Sravanthi1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas uhttp://library.ncl.res.in/content/ultrasound-assisted-ionic-liquid-mediated-green-method-synthesis-13-diphenylpyrazole-based