Investigations on bisamidine derivatives as novel minor groove binders with the dodecamer 5′(CGCGAATTCGCG)3′

Yadava, Umesh; Yadav, Sanjai Kumar; Yadav, Ramesh Kumar

doi:10.1016/j.molliq.2019.01.164

Cited by 8 publications

(2 citation statements)

References 44 publications

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“…Amidine derivatives are commonly used for the synthesis of many important heterocycles such as imidazoles, triazoles, thiazoles, oxadiazoles, pyrimidines, pyridines and triazines. The amidine moiety is a key pharmacophore in many biologically active compounds [57][58][59][60][61][62][63]. 1,8-Diazabicyclo [5.4.0]undec-7-ene (DBU) and some other amidines are used as organocatalysts in organic synthesis [64][65][66][67][68].…”

Section: Resultsmentioning

confidence: 99%

Synthesis of Boronated Amidines by Addition of Amines to Nitrilium Derivative of Cobalt Bis(Dicarbollide)

et al. 2021

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A series of novel cobalt bis(dicarbollide) based amidines were synthesized by the nucleophilic addition of primary and secondary amines to highly activated B-N+≡C–R triple bond of the propionitrilium derivative [8-EtC≡N-3,3′-Co(1,2-C2B9H10)(1′,2′-C2B9H11)]. The reactions with primary amines result in the formation of mixtures of E and Z isomers of amidines, whereas the reactions with secondary amines lead selectively to the E-isomers. The crystal molecular structures of E-[8-EtC(NMe2)=HN-3,3′-Co(1,2-C2B9H10)(1′,2′-C2B9H11)], E-[8-EtC(NEt2)=HN-3,3′-Co(1,2- C2B9H10)(1′,2′-C2B9H11)] and E-[8-EtC(NC5H10)=HN-3,3′-Co(1,2-C2B9H10)(1′,2′-C2B9H11)] were determined by single crystal X-ray diffraction.

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Section: Resultsmentioning

confidence: 99%

Synthesis of Boronated Amidines by Addition of Amines to Nitrilium Derivative of Cobalt Bis(Dicarbollide)

et al. 2021

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“…Molecular dynamics is a tool complementary to experimental methods by which we can make our assumptions beyond the experimental limits and theoretically explain the effect of variations in different parameters [20][21][22][23][24]. Molecular modeling and simulations on Holliday junctions began with the elucidation of the stereochemistry by von Kitzing et al [25,26].…”

Section: Introductionmentioning

confidence: 99%

Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations

Singh

Yadav²,

Shati

et al. 2023

PLoS ONE

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Elucidation of structure and dynamics of alternative higher-order structures of DNA such as in branched form could be targeted for therapeutics designing. Herein, we are reporting the intrinsically dynamic and folds transitions of an unusual DNA junction with sequence d(CGGCGGCCGC)4 which self-assembles into a four-way DNA junction form with sticky ends using long interval molecular simulations under various artificial physiological conditions. The original crystal structure coordinates (PDB ID: 3Q5C) for the selected DNA junction was considered for a total of 1.1 μs molecular dynamics simulation interval, including different temperature and pH, under OPLS-2005 force field using DESMOND suite. Following, post-dynamics structure parameters for the DNA junction were calculated and analyzed by comparison to the crystal structure. We show here that the self-assembly dynamics of DNA junction is mitigated by the temperature and pH sensitivities, and discloses peculiar structural properties as function of time. From this study it can be concluded on account of temperature sensitive and pH dependent behaviours, DNA junction periodic arrangements can willingly be synthesized and redeveloped for multiple uses like genetic biomarkers, DNA biosensor, DNA nanotechnology, DNA Zipper, etc. Furthermore, the pH dis-regulation behaviour may be used to trigger the functionality of DNA made drug–releasing nanomachines.

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Computational investigations and molecular dynamics simulations envisioned for potent antioxidant and anticancer drugs using indole-chalcone-triazole hybrids

Yadav

Yadav²,

Yadava

2020

DNA Repair

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Investigations on bisamidine derivatives as novel minor groove binders with the dodecamer 5′(CGCGAATTCGCG)3′

Cited by 8 publications

References 44 publications

Synthesis of Boronated Amidines by Addition of Amines to Nitrilium Derivative of Cobalt Bis(Dicarbollide)

Synthesis of Boronated Amidines by Addition of Amines to Nitrilium Derivative of Cobalt Bis(Dicarbollide)

Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations

Computational investigations and molecular dynamics simulations envisioned for potent antioxidant and anticancer drugs using indole-chalcone-triazole hybrids

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