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Page 1
Tunable Anticancer Activity of Furoylthiourea-Based RuII -Arene Complexes and Their Mechanism of Action.
Swaminathan S, Haribabu J, Kalagatur NK, Nikhil M, Balakrishnan N, Bhuvanesh NSP, Kadirvelu K, Kolandaivel P, Karvembu R. Swaminathan S, et al. Chemistry. 2021 May 6;27(26):7418-7433. doi: 10.1002/chem.202004954. Epub 2021 Mar 12. Chemistry. 2021. PMID: 33404126
Fourteen new Ru(II) -arene (p-cymene/benzene) complexes (C1-C14) have been synthesized by varying the N-terminal substituent in the furoylthiourea ligand and satisfactorily characterized by using analytical and spectroscopic techniques. Electrostatic potential maps predict …
Fourteen new Ru(II) -arene (p-cymene/benzene) complexes (C1-C14) have been synthesized by varying the N-terminal substituent in the f …
Mitochondria-targeted dual-channel colorimetric and fluorescence chemosensor for detection of Sn2+ ions in aqueous solution based on aggregation-induced emission and its bioimaging applications.
Ravichandiran P, Prabakaran DS, Maroli N, Boguszewska-Czubara A, Masłyk M, Kim AR, Kolandaivel P, Ramalingam P, Park BH, Han MK, Ramesh T, Yoo DJ. Ravichandiran P, et al. J Hazard Mater. 2021 Aug 5;415:125593. doi: 10.1016/j.jhazmat.2021.125593. Epub 2021 Mar 9. J Hazard Mater. 2021. PMID: 33730641
An overview about the impact of hinge region towards the anticancer binding affinity of the Ck2 ligands: a quantum chemical analysis.
Deepa P, Thirumeignanam D, Kolandaivel P. Deepa P, et al. J Biomol Struct Dyn. 2019 Sep;37(15):3859-3876. doi: 10.1080/07391102.2018.1533498. Epub 2018 Dec 5. J Biomol Struct Dyn. 2019. PMID: 30301411
Ligand properties discussed in detail through Lipinski's five rules predict that almost all the ligands satisfy the rule, except 3KXG, which violates Lipinski's two rules, i.e. molecular mass exceeds 500 Da, i.e. 512.61 Da, and Log P value is high of 5.09. The natural bond …
Ligand properties discussed in detail through Lipinski's five rules predict that almost all the ligands satisfy the rule, except 3KXG, which …
Kidney Function Alters the Relationship between Postoperative Troponin T Level and Death.
Walsh M, Wang CY, Ong GS, Tan AS, Mansor M, Shariffuddin II, Hashim NH, Lai HY, Undok AW, Kolandaivel UN, Vajiravelu V, Garg AX, Cuerden M, Guyatt G, Thabane L, Mooney J, Lee V, Chow C, Devereaux PJ. Walsh M, et al. J Am Soc Nephrol. 2015 Oct;26(10):2571-7. doi: 10.1681/ASN.2014060536. Epub 2015 Feb 23. J Am Soc Nephrol. 2015. PMID: 25711126 Free PMC article.
Compared with patients with eGFR60 ml/min per 1.73 m(2), the adjusted hazard ratio was significantly lower for patients with eGFR=15 to <30 ml/min per 1.73 m(2) (interaction P value=0.02). Redefining abnormal cTnT concentration as 0.03 ng/ml or a change of 0.02 ng/ml di …
Compared with patients with eGFR60 ml/min per 1.73 m(2), the adjusted hazard ratio was significantly lower for patients with eGFR=15 to < …
Mechanism and kinetics of the atmospheric oxidative degradation of dimethylphenol isomers initiated by OH radical.
Sandhiya L, Kolandaivel P, Senthilkumar K. Sandhiya L, et al. J Phys Chem A. 2013 Jun 6;117(22):4611-26. doi: 10.1021/jp3120868. Epub 2013 May 22. J Phys Chem A. 2013. PMID: 23656398
In the present study, the reaction of OH radical with dimethylphenol isomers is studied using density functional theory methods, B3LYP, M06-2X, and MPW1K, and also at the MP2 level of theory using 6-31G(d,p) and 6-31+G(d,p) basis sets. The activation energy values h …
In the present study, the reaction of OH radical with dimethylphenol isomers is studied using density functional theory methods, B3LYP, M06- …
Study on the disulfide bond and disulfide loop of native and mutated SOD1 protein.
Keerthana SP, Kolandaivel P. Keerthana SP, et al. J Mol Graph Model. 2014 May;50:78-89. doi: 10.1016/j.jmgm.2014.03.002. Epub 2014 Apr 6. J Mol Graph Model. 2014. PMID: 24793051
A computational study on the disulfide bond with the addition of residues was made using three different level of theories viz., B3LYP/6-31G (d,p), M052X/6-31G (d,p) and MP2/6-31G (d,p). The nature of disulfide bond was found to be unaffected with the additio …
A computational study on the disulfide bond with the addition of residues was made using three different level of theories viz., B3LYP/6-31G …
Study on the inter- and intra-peptide salt-bridge mechanism of Aβ23-28 oligomer interaction with small molecules: QM/MM method.
Boopathi S, Kolandaivel P. Boopathi S, et al. Mol Biosyst. 2015 Jul;11(7):2031-41. doi: 10.1039/c5mb00066a. Mol Biosyst. 2015. PMID: 25973904
Interaction energy and natural bond orbital analyses have been carried out using the ONIOM(M05-2X/6-31++G(d,p):UFF) method. The QM/MM studies have been performed to study the mechanism of salt-bridge formation during the inhibition process of amyloid beta protein aggregati …
Interaction energy and natural bond orbital analyses have been carried out using the ONIOM(M05-2X/6-31++G(d,p):UFF) method. The QM/MM …
Oxidation and nitration of tyrosine by ozone and nitrogen dioxide: reaction mechanisms and biological and atmospheric implications.
Sandhiya L, Kolandaivel P, Senthilkumar K. Sandhiya L, et al. J Phys Chem B. 2014 Apr 3;118(13):3479-90. doi: 10.1021/jp4106037. Epub 2014 Mar 19. J Phys Chem B. 2014. PMID: 24611937
In the present study, the mechanism and pathways for the reaction of tyrosine with the atmospheric oxidants O3 and NO2 are studied using DFT-M06-2X, B3LYP, and B3LYP-D methods with the 6-311+G(d,p) basis set. The energy barrier for the initial oxidation reactions is also c …
In the present study, the mechanism and pathways for the reaction of tyrosine with the atmospheric oxidants O3 and NO2 are studied using DFT …
On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties.
Vijaya Pandiyan B, Deepa P, Kolandaivel P. Vijaya Pandiyan B, et al. Phys Chem Chem Phys. 2014 Oct 7;16(37):19928-40. doi: 10.1039/c4cp02484b. Phys Chem Chem Phys. 2014. PMID: 25119497
Isomer 1 (IH) and isomer 6 (IP) were surprisingly very stable, and the largest stabilization energies of 4.16 and 5.39 kcal mol(-1), respectively, were observed for the ground state and 5.67 and 6.07 kcal mol(-1), respectively, were observed for the excited state at the MP2/6-31+ …
Isomer 1 (IH) and isomer 6 (IP) were surprisingly very stable, and the largest stabilization energies of 4.16 and 5.39 kcal mol(-1), respect …
11 results