01870nas a2200157   4500008004100000022001400041245012500055210006900180260000900249300001400258490000700272520125300279100002601532700002201558856013201580       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<p>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.</p>
1 aGamidi, Rama, Krishna1 aRasmuson, Ake, C.  uhttps://library.ncl.res.in/content/analysis-and-artificial-neural-network-prediction-melting-properties-and-ideal-mole-fraction01087nas a2200193   4500008004100000245008900041210006900130260000800199300001400207490000700221520042400228100002600652700002200678700002100700700001900721700002000740700002100760856011200781       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  uhttps://library.ncl.res.in/content/separation-diastereomeric-diol-pair-using-mechanical-properties-crystals01342nas a2200265   4500008004100000022001400041245014000055210006900195260000800264300001500272490000600287520042800293653000600721653000600727653003100733653001800764653002800782653001700810653002100827653002600848100002600874700002300900700002600923856012700949       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<p>
	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.</p>
10a310a410a5-trisubstituted pyrazoles10aCycloaddition10aMulticomponent reaction10aOxidant free10aRegioselectivity10aTransition metal free1 aAllaka, Bhargava, Sai1 aBasavoju, Srinivas1 aGamidi, Rama, Krishna  uhttps://library.ncl.res.in/content/transition-metal-and-oxidant-free-regioselective-synthesis-345-trisubstituted-pyrazoles02006nas a2200265   4500008004100000022001400041245021100055210006900266260000800335300001200343490000700355520100000362653002501362653002201387653002101409653002201430653002001452100002501472700002601497700002601523700002001549700002001569700002301589856012801612       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<p>
	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.</p>
10aAnti-cancer activity10abisspirooxindoles10aDFT calculations10aHirshfeld surface10aultrasonication1 aBaddepuri, Sravanthi1 aAllaka, Bhargava, Sai1 aGamidi, Rama, Krishna1 aFaizan, Mohmmad1 aPawar, Ravinder1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/ultrasound-assisted-green-protocol-synthesis-quinoxaline-based-bisspirooxindoles-crystal01215nas a2200193   4500008004100000022001400041245013800055210007000193260000900263300001600272490000700288520048600295100002200781700001600803700001800819700002600837700002200863856013600885       2024                        eng d  a0022-326300aCu-catalyzed multicomponent reaction of arylhydrazines with β-ketoesters and TBN: one-pot access to N 2-aryl 1,2,3-triazole-1-oxides0 aCucatalyzed multicomponent reaction of arylhydrazines with βketo  cNOV   a16990-169980 v893 a<p>
	We report a copper-catalyzed one-pot, multicomponent strategy for the convenient synthesis of N 2-aryl 1,2,3-triazole-1-oxides using arylhydrazines, beta-ketoesters, and tert-butyl nitrite. This mild and simple reaction proceeds in an atom-economic manner with broad substrate scope, affording a variety of N 2-aryl 1,2,3-triazole-1-oxide derivatives. Other salient features of the reaction are good functional group tolerance, scalability, and product diversification.</p>
1 aMujahid, Mohammad1 aVara, Vijay1 aArshad, Usman1 aGamidi, Rama, Krishna1 aMuthukrishnan, M.  uhttps://library.ncl.res.in/content/cu-catalyzed-multicomponent-reaction-arylhydrazines-%CE%B2-ketoesters-and-tbn-one-pot-access-n-200951nas a2200253   4500008004100000022001400041245018800055210006900243260001300312300001400325490000700339653000600346653001800352653002600370653001400396653003100410653002300441100002100464700002600485700001900511700002400530700002300554856012000577       2024                        eng d  a1381-199100aDesign, synthesis, anti-mycobacterial activity, molecular docking and ADME analysis of spiroquinoxaline-1,2,4-oxadiazoles via [3+2] cycloaddition reaction under ultrasound irradiation0 aDesign synthesis antimycobacterial activity molecular docking an  cDEC 2024  a3979-39910 v2810a210a4-oxadiazoles10acytotoxicity activity10amolecular10aMycobacterium tuberculosis10aSpiroquinoxaline-11 aKanchrana, Madhu1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/design-synthesis-anti-mycobacterial-activity-molecular-docking-and-adme-analysis01484nas a2200181   4500008004100000022001400041245012600055210006900181260000800250300001400258490000700272520079700279100002501076700002401101700002601125700002201151856012901173       2024                        eng d  a1523-706000aReady access to [5,6,5]-Trioxa-spiro and fused ketals via ag-catalyzed cascade annulation of 4-pentyn-1-ols and aldehydes0 aReady access to 565Trioxaspiro and fused ketals via agcatalyzed   cAUG  a7116-71210 v263 a<p>
	In this study, we unveil the versatility of 4-pentyn-1-ols as carbonyl surrogates for the unprecedented synthesis of diverse oxygen heterocycles, including [5,6,5]-bis-spiroketals (trioxadispiroketals) and [5,6,5]-furano-spiroketals related to bioactive natural products. These reactions commence with the pi-activation-induced intramolecular hydroalkoxylation of 4-pentyn-1-ols, yielding cyclic enol ethers, which undergo subsequent three-component annulation with aldehydes in a [2+2+1+1] fashion, resulting in the formation of [5,6,5]-bis-spiroketals. Notably, the distinctive steric features of alkynyl alcohols, particularly those with a secondary or tertiary alcohol functionality, dictate divergent reaction pathways, leading to the formation of [5,6,5]-furano-spiroketals.</p>
1 aVinodkumar, Ramavath1 aNakate, Ashwini, K.1 aGamidi, Rama, Krishna1 aKontham, Ravindar  uhttps://library.ncl.res.in/content/ready-access-565-trioxa-spiro-and-fused-ketals-ag-catalyzed-cascade-annulation-4-pentyn-102245nas a2200229   4500008004100000022001400041245016700055210006900222260000900291490000900300520141200309653001001721653002401731653001501755653000801770653001701778100002501795700002601820700002001846700001801866856013101884       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<p>
	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) -&gt; pi*(C6-C8), pi(C3-C4) -&gt; pi*(C10-C12), and pi (C10-C12) -&gt; 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.</p>
10aDHBIB10aHyperpolarizability10aMonoclinic10aNBO10aOrthorhombic1 aSiddiqui, Zahir, Ali1 aGamidi, Rama, Krishna1 aSekar, Nagaiyan1 aMore, Sandeep  uhttps://library.ncl.res.in/content/synthesis-crystal-growth-physicochemical-study-13-dihexyl-2-me-thyl-1h-benzodimidazol-3-ium02051nas a2200157   4500008004100000245016900041210006900210260000800279490000700287520137700294100002601671700002101697700002601718700002301744856012601767       2024                        eng d00a     Synthesis of quinazolinone based spirocyclopropanes via [3?+?2] cycloaddition reaction: in silico anti-tubercular molecular docking studies and ADME prediction0 aSynthesis of quinazolinone based spirocyclopropanes via 32 cyclo  cSEP0 v443 a<p>
	<span style="color: rgb(51, 51, 51); font-family: &quot;Open Sans&quot;, sans-serif; font-size: 17.6px;">A highly efficient cascade annulation approach is developed for the synthesis of novel quinazolinone-based spirocyclopropanes&nbsp;</span><i style="box-sizing: border-box; color: rgb(51, 51, 51); font-family: &quot;Open Sans&quot;, sans-serif; font-size: 17.6px;">via</i><span style="color: rgb(51, 51, 51); font-family: &quot;Open Sans&quot;, sans-serif; font-size: 17.6px;">&nbsp;three-component [3 + 2] cycloaddition reaction with aldehydes, tosylhydrazide and quinazolinyl chalcones. The reaction features the formation of two C–C bonds and three stereogenic centers. A variety of highly functionalized spirocyclopropyl quinazolinones were obtained in good yields under mild reaction conditions. Furthermore,&nbsp;</span><i style="box-sizing: border-box; color: rgb(51, 51, 51); font-family: &quot;Open Sans&quot;, sans-serif; font-size: 17.6px;">in silico</i><span style="color: rgb(51, 51, 51); font-family: &quot;Open Sans&quot;, sans-serif; font-size: 17.6px;">&nbsp;anti-tubercular (anti-TB) molecular docking studies were performed for the generated compounds against three Mycobacterium tuberculosis proteins with PDBID: 1DF7, 1P44 and 4TZK. ADME prediction were evaluated for the drug like properties of the synthesized compounds.</span></p>
1 aAllaka, Bhargava, Sai1 aKanchrana, Madhu1 aGamidi, Rama, Krishna1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/synthesis-quinazolinone-based-spirocyclopropanes-32-cycloaddition-reaction-silico-anti02378nas a2200193   4500008004100000022001400041245020900055210006900264260000900333300001400342490000700356520157400363100002501937700002601962700001901988700002402007700002302031856013002054       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<p>
	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.</p>
1 aBaddepuri, Sravanthi1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/ultrasound-assisted-ionic-liquid-mediated-green-method-synthesis-13-diphenylpyrazole-based00858nas a2200205   4500008004100000022001400041245018000055210006900235260000900304300001600313490000700329653003700336653004700373100002000420700001700440700002600457700001900483700002000502856013000522       2024                        eng d  a2155-543500aUnraveling the metal-ligand cooperativity in a phosphine-free Mn(II)-catalyzed transfer hydrogenation of nitriles to primary amines and dehydrogenation of dimethylamine borane0 aUnraveling the metalligand cooperativity in a phosphinefree MnII  cOCT   a15777-157890 v1410aCATALYZED TRANSFER HYDROGENATION10aSTEREOSELECTIVE TRANSFER SEMIHYDROGENATION1 aChowdhury, Deep1 aGupta, Kriti1 aGamidi, Rama, Krishna1 aJindal, Garima1 aMukherjee, Arup  uhttps://library.ncl.res.in/content/unraveling-metal-ligand-cooperativity-phosphine-free-mnii-catalyzed-transfer-hydrogenation01307nas a2200181   4500008004100000022001400041245011700055210006900172260000800241300001400249490000700263520063800270100001700908700001800925700002600943700002500969856013100994       2025                        eng d  a1477-052000aAccessing polysubstituted 2-cyclopentenones via base-mediated annulation of β-keto esters and phenacyl bromides0 aAccessing polysubstituted 2cyclopentenones via basemediated annu  cMAY  a4519-45240 v233 a<p>
	A transition metal-free method is demonstrated for the synthesis of polysubstituted 2-cyclopentenone compounds, which involves the direct annulation of phenacyl bromide with beta-keto esters in a single step. This process proceeds through a base-mediated SN2 nucleophilic substitution, followed by an intramolecular aldol condensation, resulting in the formation of three C-C bonds and one ring in a cascade manner. The experimental results achieved a record high yield of highly substituted diverse 2-cyclopentenone analogues, which exhibit very good structural resemblance to biologically significant natural compounds.</p>
1 aKumar, Mohit1 aPaul, Vincent1 aGamidi, Rama, Krishna1 aSenthilkumar, Beeran  uhttps://library.ncl.res.in/content/accessing-polysubstituted-2-cyclopentenones-base-mediated-annulation-%CE%B2-keto-esters-and01393nas a2200193   4500008004100000022001400041245014200055210007300197260000800270300001400278490000700292520063200299100002300931700002400954700002600978700002601004700002201030856014701052       2025                        eng d  a0022-326300aDivergent access to α-carbonyl-α′-vinyl sulfoxonium ylides and polysubstituted furans from β-ketosulfoxonium ylides and ynone-esters0 aDivergent access to αcarbonylα′vinyl sulfoxonium ylides and poly  cAPR  a6186-62070 v903 a<p>
	Here, we describe the synthesis of novel alpha-carbonyl-alpha `-vinyl sulfoxonium ylides under ambient, catalyst-free, and additive-free conditions, demonstrating broad substrate scope and scalability using beta-ketosulfoxonium ylides and alpha-ynone-esters. Furthermore, these ylides serve as versatile intermediates for the synthesis of highly substituted furans via Br &amp; oslash;nsted acid (p-TsOH) catalysis at 130 degrees C. This approach offers key advantages, including wide substrate compatibility, divergent product formation from common precursors, gram-scale feasibility, and good to excellent yields.</p>
1 aIngale, Sudhir, R.1 aSahu, Manas, Ranjan1 aBorade, Balasaheb, R.1 aGamidi, Rama, Krishna1 aKontham, Ravindar  uhttps://library.ncl.res.in/content/divergent-access-%CE%B1-carbonyl-%CE%B1%E2%80%B2-vinyl-sulfoxonium-ylides-and-polysubstituted-furans-%CE%B202384nas a2200277   4500008004100000022001400041245016700055210006900222260000800291300001200299490000700311520137700318653004801695653002101743653002001764653002201784653001901806653003301825653001401858100001801872700002601890700001901916700002401935700002301959856012401982       2025                        eng d  a1381-199100aGreen one-pot three component synthesis of thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidines with [Bmim]BF4: their in vitro and in silico anti-TB studies0 aGreen onepot three component synthesis of thiazolidine24dione ba  cFEB  a303-3170 v293 a<p>
	A simple and effective three-component one-pot green methodology was employed for the synthesis of a new thiazolidine-2,4-dione based bisspirooxindolo-pyrrolidine derivatives using [Bmim]BF4 ionic liquid via [3 + 2] cycloaddition reaction. It is an environmentally benign, column chromatography-free, shorter reaction time, good yield and easy product isolation method. The synthesized compounds 10a-x, were thoroughly characterized by using various spectroscopic methods like FT-IR, H-1 NMR, C-13 NMR, Mass spectrometry and finally by single crystal X-ray diffraction method. In vitro anti-tubercular (anti-TB) activity studies were carried out on these synthesized compounds, and they showed good to moderate anti-TB activity against Mycobacterium tuberculosis H37Rv strain. The compound 10a exhibited good anti-TB activity, with an MIC (Minimum Inhibitory Concentration) value of 12.5 mu g/mL, and the compounds 10m, 10o and 10r showed moderate activity with an MIC value of 25.0 mu g/mL. Remaining compounds exhibited poor activity against Mycobacterium tuberculosis. Ethambutol, rifampicin and isoniazid were used as standard drugs. Furthermore, in silico molecular docking experiments on the TB protein (PDB ID: 1DF7) were carried out to understand the binding interactions, and they showed least binding energy values ranging from -8.9 to -7.2 kcal/mol.</p>
10a4-dione based bisspirooxindolo-pyrrolidines10aAnti-TB activity10agreen synthesis10aMolecular docking10aThiazolidine-210a[3+2] cycloaddition reaction10a[Bmim]BF41 aRukyanaik, V.1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/green-one-pot-three-component-synthesis-thiazolidine-24-dione-based-bisspirooxindolo01159nas a2200193   4500008004100000022001400041245013500055210006900190260000800259300001400267490000700281520046000288100001700748700001900765700002600784700001700810700001500827856012300842       2025                        eng d  a1523-706000aPalladium(II)-catalyzed desymmetrization of 2-alkynylbenzoate-tethered cyclohexadienones for the synthesis of polycyclic compounds0 aPalladiumIIcatalyzed desymmetrization of 2alkynylbenzoatetethere  cMAY  a5429-54340 v273 a<p>
	Pd-catalyzed cascade cyclization of 2-alkynylbenzoate-tethered cyclohexadienone was developed for the single step synthesis of isocoumarin-fused dihydrochromenones. This highly atom economical method proceeds via 6-endo-dig cyclization of tert-butyl benzoate with a tethered alkyne. By modulating the reaction solvent and metal catalyst, the methodology was diverted for the purposeful synthesis of either of the E/Z tetra-substituted alkenes.</p>
1 aRai, Archana1 aBajpai, Priyam1 aGamidi, Rama, Krishna1 aVanka, Kumar1 aDas, Utpal  uhttps://library.ncl.res.in/content/palladiumii-catalyzed-desymmetrization-2-alkynylbenzoate-tethered-cyclohexadienones01906nas a2200277   4500008004100000022001400041245017200055210006900227260000800296490000700304520082900311653003601140653004501176653002501221653002001246653005401266100003001320700001701350700002801367700002301395700002901418700002601447700001801473700002101491856011601512       2025                        eng d  a1434-193X00aSequential nitro-michael addition and reductive cyclization cascade reaction for diastereoselective synthesis of multifunctionalized 3,3′-pyrrolidinyl-spirooxindoles0 aSequential nitromichael addition and reductive cyclization casca  cFEB0 v283 a<p>
	In this investigation, we elucidated, one-pot two stage efficient synthesis of multifuctionalized spiro[oxindole -3,3 `-pyrrolidine]. The methodology proceeds via organocatalyzed nitro-Michael addition reaction between indolylidenecyanoesters and nitroalkanes to formed nitro-Michael adduct which transformed into multifunctionalized 3,3 `-pyrrolidinyl-spirooxindoles by metal catalyzed reductive cyclization cascade. DFT investigations were conducted to elucidate the mechanism underlying the preferential reduction of the nitro group, with subsequent attack on the nitrile and ester groups remain inert throughout the reaction process. The approach is operationally simple, easily scalable, exhibits compatibility with readily accessible starting material and catalysts, thereby emphasizing cost-effectiveness.</p>
10a3 `-pyrrolidinyl spirooxindoles10aDFT study for regioselective cyclization10aDiastereoselective 310aorganocatalysis10aPd/C catalysed partial reductive spirocyclization1 aNichinde, Chandrakant, B.1 aBhati, Meema1 aGirase, Amardipsing, S.1 aPatil, Baliram, R.1 aChaudhari, Suryakant, S.1 aGamidi, Rama, Krishna1 aJoshi, Kavita1 aKinage, Anil, K.  uhttps://library.ncl.res.in/content/sequential-nitro-michael-addition-and-reductive-cyclization-cascade-reaction02259nas a2200277   4500008004100000022001400041245018000055210006900235260000800304300001100312490000700323520125300330653000601583653000601589653001801595653004001613653003801653653002001691100002501711700002601736700001901762700002401781700002101805700002301826856013201849       2025                        eng d  a2365-654900aAn ultrasound-assisted green synthesis of 1,3-diphenyl pyrazole-based spirooxindolo-1,2,4-oxadiazoles: their in vitro anti-tubercular activity and in silico molecular dynamics0 aultrasoundassisted green synthesis of 13diphenyl pyrazolebased s  cOCT  ae016930 v103 a<p>
	A simple base-mediated one-pot synthetic green methodology has been successfully employed for the synthesis of 1,3-diphenylpyrazole-based spirooxindolo-1,2,4-oxadiazole derivatives. The newly synthesized analogues were tested for their in vitro anti-tubercular activity (anti-TB) against Mycobacterium tuberculosis H37Rv strain, and the results were reported as minimum inhibitory concentration (MIC) values ranging from 3.125 to 25 mu g/mL. Especially, the five compounds 3a, 3f, 3k, 3q, and 3v exhibited good to moderate anti-TB activity with MIC of 3.125 mu g/mL when compared to the reference drug ethambutol (MIC: 1.56 mu g/mL). In silico Molecular docking and molecular dynamics simulations of the protein-ligand complex (3a, 3f, 3k, and 3v) against Mycobacterium tuberculosis DprE1 (PDB ID: 5OEQ) of M. tuberculosis H37Rv strain revealed that these four compounds could be promising anti-mycobacterial candidates, as evident from the binding results and stability of the docked-ligand complexes with considerable least binding energies. ADME parameters were also studied to assess the drug likeness, which clearly shows that the newly developed compounds might be useful for the future development of novel anti-tubercular drugs.</p>
10a110a210a4-oxadiazoles10aIn silico molecular dynamic studies10aIn vitro anti-tubercular activity10aultrasonication1 aBaddepuri, Sravanthi1 aGamidi, Rama, Krishna1 aKumari, Jyothi1 aSriram, Dharmarajan1 aGangarapu, Kiran1 aBasavoju, Srinivas  uhttps://library.ncl.res.in/content/ultrasound-assisted-green-synthesis-13-diphenyl-pyrazole-based-spirooxindolo-124-oxadiazoles