Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Susithra, G.; Ramalingam, Shyam; Periandy, S.; Aarthi, R.

doi:10.1016/j.ejbas.2018.05.011

Cited by 4 publications

(2 citation statements)

References 40 publications

(21 reference statements)

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“…Furthermore, HX is used as an indicator of hypoxia and it is known to inhibit the effect of several drugs (Dubler et al, 1987a,b). It is also used to destroy harmful agents such as cancer cells (Susithra et al, 2018). Purine-based derivatives of HX and XA bind with the DNA base pairs through weak hydrogen bonds (Latosin ´ska et al, 2014;Rutledge et al, 2007).…”

Section: Chemical Contextmentioning

confidence: 99%

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

Sathya

Nirmalram

Gomathi

et al. 2022

Acta Crystallogr E Cryst Commun

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Two new crystalline salts, namely, hypoxanthinium bromide monohydrate, C5H5N4O+·Br−·H2O (I) and xanthinium bromide monohydrate, C5H5N4O2 +·Br−·H2O (II), were synthesized and characterized by single-crystal X-ray diffraction technique and Hirshfeld surface analysis. The hypoxanthinium and xanthinium cations in salts I and II are both in the oxo-N(9)–H tautomeric form. The crystal packing of the two salts is governed predominantly by N–H...O, N–H...Br, C–H...Br and O–H...Br interactions described by R 2 3(9) and R 2 2(8) synthons. The crystal packing is also consolidated by carbonyl...π interactions between symmetry-related hypoxanthinium (HX+ ) cations in salt I and xanthinium cations (XA+ ) in salt II. The combination of all these interactions leads to the formation of wave- and staircase-like architectures in salts I and II, respectively. The largest contributions to the overall Hirshfeld surface are from Br...H/H...Br contacts (22.3% in I and 25.4% in II) .

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Section: Chemical Contextmentioning

confidence: 99%

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

Sathya

Nirmalram

Gomathi

et al. 2022

Acta Crystallogr E Cryst Commun

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“…Hypoxanthine (HX), a potential oxygen-free radical generator, is a strong agent against cancer cells (Susithra et al, 2018;Latosin ´ska et al, 2014;Rutledge et al, 2007). The presence of the imine group in its structure is responsible for its pharmacological activity.…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions

Sathya¹,

Nirmalram²,

Gomathi³

et al. 2022

Acta Crystallogr E Cryst Commun

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Two salts of 1,9-dihydropurin-6-one (hypoxanthine), namely, 6-oxo-1,9-dihydropurin-7-ium 5-sulfosalicylate dihydrate, C5H5N4O+·C7H5O6S−·2H2O, (I), and 6-oxo-1,9-dihydropurin-7-ium perchlorate monohydrate, C5H5N4O+·ClO4 −·H2O, (II), have been synthesized and characterized using single-crystal X-ray diffraction and Hirshfeld analysis. In both salts, the hypoxanthine molecule is protonated at the N7 position of the purine ring. In salt (I), the cation and anion are connected through N—H...O interactions. The protonated hypoxanthine cations of salt (I) form base pairs with another symmetry-related hypoxanthine cation through N—H...O hydrogen bonds with an R 2 2(8) ring motif, while in salt (II), the hypoxanthine cations are paired through a water molecule via N—H...O and O—H...N hydrogen bonds with an R 3 3(11) ring motif. The packings within the crystal structures are stabilized by π–π stacking interactions in salt (I) and C—O...π interactions in salt (II). The combination of several interactions leads to the formation of supramolecular sheets extending parallel to (010) in salts (I) and (II). Hirshfeld surface analysis and fingerprint plots reveal that O...H/H...O contacts play the major role in the crystal packing of each of the salts, with a 54.1% contribution in salt (I) and 62.3% in salt (II).

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Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor

Mamun¹,

Mei

Qiu³

et al. 2020

Chinese Journal of Chemical Physics

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Molecular structure investigation towards pharmacodynamic activity and QSAR analysis on hypoxanthine using experimental and computational tools

Cited by 4 publications

References 40 publications

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine

Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions

Theoretical investigation on QSAR of (2-Methyl-3-biphenylyl) methanol analogs as PD-L1 inhibitor

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