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- W4377194619 abstract "Luminal type breast cancer is a type of breast cancer that has a favorable prognosis in comparison to other forms. In accordance with the proliferation index, luminal-type breast malignancy is divided as luminal A and B types. The combination of two molecules will be a more effective strategy for the treatment of breast cancer. In this study, the structural and different spectroscopic parameters for the 4-hydroxy3, 5-dimethoxybenzoic acid-pyrazine 2-carboxamide cocrystal were calculated using quantum mechanics employing the B3LYP/6–311++G (d,p) approach. With the use of XRD data, the optimized geometrical parameters were compared. The HOMO-LUMO, molecule electrostatic potential surfaces, and vibrational investigations of the cocrystal are all computed. The possibility of charge transmission inside the particle is demonstrated by the minimal HOMO–LUMO energy gap. The existence of intermolecular OH…O hydrogen bonds, which are brought about by the interface of the oxygen lone pair with the anti-bonding orbital, was demonstrated by NBO examination. The drug-likeness possessions exhibited the safety profile of the 4-hydroxy-3,5-dimethoxybenzoic acid-pyrazine-2-carboxamide adduct. The results of molecular docking indicate that the cocrystal of 4-hydroxy3, 5-dimethoxybenzoic acid and pyrazine 2-carboxamide revealed better binding ability against luminal type breast cancer proteins with docking values of −8.3, −7.6, and −8.7 kcal/mol." @default.
- W4377194619 created "2023-05-22" @default.
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- W4377194619 creator A5078568056 @default.
- W4377194619 creator A5091987381 @default.
- W4377194619 date "2023-05-21" @default.
- W4377194619 modified "2023-09-25" @default.
- W4377194619 title "Combinatorial Effect of Syringic Acid-Pyrazinamide Adduct against Luminal Type Breast Cancer Investigated through DFT, Drug-Likeness, and Molecular Docking Simulation" @default.
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- W4377194619 cites W1978975666 @default.
- W4377194619 cites W1989792857 @default.
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- W4377194619 cites W2008047605 @default.
- W4377194619 cites W2009867031 @default.
- W4377194619 cites W2013176211 @default.
- W4377194619 cites W2037544990 @default.
- W4377194619 cites W2062852634 @default.
- W4377194619 cites W2064059246 @default.
- W4377194619 cites W2064678976 @default.
- W4377194619 cites W2076965499 @default.
- W4377194619 cites W2077024167 @default.
- W4377194619 cites W2082234179 @default.
- W4377194619 cites W2082312497 @default.
- W4377194619 cites W2088702507 @default.
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- W4377194619 cites W2170434683 @default.
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- W4377194619 cites W2467371770 @default.
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- W4377194619 cites W2792394352 @default.
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- W4377194619 cites W2805199958 @default.
- W4377194619 cites W2806584502 @default.
- W4377194619 cites W2849214161 @default.
- W4377194619 cites W2894252378 @default.
- W4377194619 cites W2894642194 @default.
- W4377194619 cites W2899369171 @default.
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- W4377194619 cites W3023138886 @default.
- W4377194619 cites W3036461997 @default.
- W4377194619 cites W3045741897 @default.
- W4377194619 cites W3080976752 @default.
- W4377194619 cites W3088196595 @default.
- W4377194619 cites W3088939720 @default.
- W4377194619 cites W3091569551 @default.
- W4377194619 cites W3118848233 @default.
- W4377194619 cites W3133278594 @default.
- W4377194619 cites W3152554805 @default.
- W4377194619 cites W3159829212 @default.
- W4377194619 cites W3172842934 @default.
- W4377194619 cites W3173364861 @default.
- W4377194619 cites W3208272583 @default.
- W4377194619 cites W3211647677 @default.
- W4377194619 cites W4205220218 @default.
- W4377194619 cites W4255677297 @default.
- W4377194619 cites W4283739125 @default.
- W4377194619 cites W4283786237 @default.
- W4377194619 cites W4285389663 @default.
- W4377194619 cites W4285801889 @default.
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- W4377194619 cites W4296824339 @default.
- W4377194619 cites W4297830352 @default.
- W4377194619 cites W4307156154 @default.
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- W4377194619 doi "https://doi.org/10.1080/10406638.2023.2212105" @default.
- W4377194619 hasPublicationYear "2023" @default.
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