01624nas a2200241   4500008004100000022001400041245009900055210006900154260000800223520080700231653001901038653003601057653001301093653002501106653001801131100001701149700001501166700001901181700001801200700001901218700001901237856012601256       2019                        eng d  a0947-653900aSaturated N-heterocyclic carbene based thiele's hydrocarbon with a tetrafluorophenylene linker0 aSaturated Nheterocyclic carbene based thieles hydrocarbon with a  cNOV3 a<p>The synthesis of a SIPr [1,3-bis(2,6-diisopropylphenyl)-imidazolin-2-ylidene] derived Kekule diradicaloid with a tetrafluorophenylene spacer (3) has been described. Two synthetic routes have been reported to access 3. The cleavage of C-F bond of C6F6 by SIPr in the presence of BF3 led to double C-F activated compound with two tetrafluoro borate counter anions (2), which upon reduction by lithium metal afforded 3. Alternatively, 3 can be directly accessed in one step by reacting SIPr with C6F6 in presence of Mg metal. Compounds 2 and 3 were well characterized spectroscopically and by single-crystal X-ray diffraction studies. Experimental and computational studies support the cumulenic closed-shell singlet state of 3 with a singlet-triplet energy gap (Delta ES-T) of 23.7 kcal mol(-1).</p>
10aC-F activation10aDensity functional calculations10afluorine10aKekule diradicaloids10asaturated NHC1 aKundu, Gargi1 aDe, Sriman1 aTothadi, Srinu1 aDas, Abhishek1 aKoley, Debasis1 aSen, Sakya, S.  uhttps://library.ncl.res.in/content/saturated-n-heterocyclic-carbene-based-thieles-hydrocarbon-tetrafluorophenylene-linker02385nas a2200349   4500008004100000245014400041210006900185260000800254300001100262490000600273520123500279653001301514653002401527653001401551653003401565653001301599653001401612653002201626653004301648653001801691100001601709700002301725700001801748700003301766700001701799700001601816700002401832700001701856700001601873700001801889856012801907       2022                        eng d00aBESFA: bioinformatics based evolutionary, structural & functional analysis of prostate, Placenta, Ovary, Testis, and Embryo (POTE) paralogs0 aBESFA bioinformatics based evolutionary structural functional an  cSEP  ae104760 v83 a<p>
	The POTE family comprises 14 paralogues and is primarily expressed in Prostate, Placenta, Ovary, Testis, Embryo (POTE), and cancerous cells. The prospective function of the POTE protein family under physiological conditions is less understood. We systematically analyzed their cellular localization and molecular docking analysis to elucidate POTE proteins' structure, function, and Adaptive Divergence. Our results suggest that group three POTE paralogs (POTEE, POTEF, POTEI, POTEJ, and POTEKP (a pseudogene)) exhibits significant variation among other members could be because of their Adaptive Divergence. Furthermore, our molecular docking studies on POTE protein revealed the highest binding affinity with NCI-approved anticancer compounds. Additionally, POTEE, POTEF, POTEI, and POTEJ were subject to an explicit molecular dynamic simulation for 50ns. MM-GBSA and other essential electrostatics were calculated that showcased that only POTEE and POTEF have absolute binding affinities with minimum energy exploitation. Thus, this study's outcomes are expected to drive cancer research to successful utilization of POTE genes family as a new biomarker, which could pave the way for the discovery of new therapies.</p>
10a(MMGBSA)10aAdaptive divergence10aEvolution10ageneralized born surface area10aHomology10aMechanics10aMolecular docking10aMolecular dynamic simulation molecular10aPOTE paralogs1 aQazi, Sahar1 aJit, Bimal, Prasad1 aDas, Abhishek1 aKarthikeyan, Muthukumarasamy1 aSaxena, Amit1 aRay, M., D.1 aSingh, Angel, Rajan1 aRaza, Khalid1 aJayaram, B.1 aSharma, Ashok  uhttps://library.ncl.res.in/content/besfa-bioinformatics-based-evolutionary-structural-functional-analysis-prostate-placenta