Microwave assisted palladium catalyzed carbon-carbon bond formation to synthesise novel benzimidazole derivatives and their Photophysical properties, molecular docking, and DFT study Article Swipe
Vijayabharathi Sundharaj
,
S. Sarveswari
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2025.e42105
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1016/j.heliyon.2025.e42105
In the present study, novel benzimidazole compounds are synthesized, utilizing Suzuki coupling and acid-amine coupling reaction. The formation of all synthesized derivatives was confirmed through various spectroscopic techniques, including 1H, 13C, Carbon DEPT-135, H-H COSY, HSQC, and HRMS. The UV-Vis and fluorescence spectra of all synthesized compounds were recorded. Particularly, among all synthesized compounds, compound 9o (304.06 nm) exhibited the higher λmax in UV-Vis spectroscopy, while compound 9j (396.16 nm) exhibited the highest emmision intensity in fluorescence spectroscopy. Furthermore, density functional theory (DFT) calculations were performed at the B3LYP/6-31G'(d,p) foundational level set. These calculations aimed to predict the chemical reactivity of the newly synthesized benzimidazole derivatives by assessing parameters such as the HOMO-LUMO energy gap value, ionization potential, electrostaic potential, electron affinity, electronegativity, global hardness, and softness energy values. Subsequently, a molecular docking analysis was performed on all synthesized derivatives on a protein associated with Bcl-2 in conjunction with venetoclax, with compound 9g (-10.77 kcal/mol) indicating the most significant binding affinity among the compounds investigated.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1016/j.heliyon.2025.e42105
- OA Status
- gold
- Cited By
- 3
- References
- 63
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- OpenAlex ID
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https://openalex.org/W4406642152Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1016/j.heliyon.2025.e42105Digital Object Identifier
- Title
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Microwave assisted palladium catalyzed carbon-carbon bond formation to synthesise novel benzimidazole derivatives and their Photophysical properties, molecular docking, and DFT studyWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-01-21Full publication date if available
- Authors
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Vijayabharathi Sundharaj, S. SarveswariList of authors in order
- Landing page
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https://doi.org/10.1016/j.heliyon.2025.e42105Publisher landing page
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://doi.org/10.1016/j.heliyon.2025.e42105Direct OA link when available
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Benzimidazole, Palladium, Catalysis, Chemistry, Combinatorial chemistry, Computational chemistry, Organic chemistry, PhotochemistryTop concepts (fields/topics) attached by OpenAlex
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3Total citation count in OpenAlex
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2025: 3Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.HSQC, | 35 |
| abstract_inverted_index.These | 92 |
| abstract_inverted_index.aimed | 94 |
| abstract_inverted_index.among | 50, 161 |
| abstract_inverted_index.level | 90 |
| abstract_inverted_index.newly | 102 |
| abstract_inverted_index.novel | 4 |
| abstract_inverted_index.while | 65 |
| abstract_inverted_index.Carbon | 31 |
| abstract_inverted_index.Suzuki | 10 |
| abstract_inverted_index.UV-Vis | 39, 63 |
| abstract_inverted_index.energy | 113, 127 |
| abstract_inverted_index.global | 123 |
| abstract_inverted_index.higher | 60 |
| abstract_inverted_index.study, | 3 |
| abstract_inverted_index.theory | 81 |
| abstract_inverted_index.value, | 115 |
| abstract_inverted_index.(-10.77 | 153 |
| abstract_inverted_index.(304.06 | 56 |
| abstract_inverted_index.(396.16 | 68 |
| abstract_inverted_index.binding | 159 |
| abstract_inverted_index.density | 79 |
| abstract_inverted_index.docking | 132 |
| abstract_inverted_index.highest | 72 |
| abstract_inverted_index.predict | 96 |
| abstract_inverted_index.present | 2 |
| abstract_inverted_index.protein | 142 |
| abstract_inverted_index.spectra | 42 |
| abstract_inverted_index.through | 24 |
| abstract_inverted_index.values. | 128 |
| abstract_inverted_index.various | 25 |
| abstract_inverted_index.affinity | 160 |
| abstract_inverted_index.analysis | 133 |
| abstract_inverted_index.chemical | 98 |
| abstract_inverted_index.compound | 54, 66, 151 |
| abstract_inverted_index.coupling | 11, 14 |
| abstract_inverted_index.electron | 120 |
| abstract_inverted_index.emmision | 73 |
| abstract_inverted_index.softness | 126 |
| abstract_inverted_index.<b>9g</b> | 152 |
| abstract_inverted_index.<b>9j</b> | 67 |
| abstract_inverted_index.<b>9o</b> | 55 |
| abstract_inverted_index.DEPT-135, | 32 |
| abstract_inverted_index.HOMO-LUMO | 112 |
| abstract_inverted_index.affinity, | 121 |
| abstract_inverted_index.assessing | 107 |
| abstract_inverted_index.compounds | 6, 46, 163 |
| abstract_inverted_index.confirmed | 23 |
| abstract_inverted_index.exhibited | 58, 70 |
| abstract_inverted_index.formation | 17 |
| abstract_inverted_index.hardness, | 124 |
| abstract_inverted_index.including | 28 |
| abstract_inverted_index.intensity | 74 |
| abstract_inverted_index.kcal/mol) | 154 |
| abstract_inverted_index.molecular | 131 |
| abstract_inverted_index.performed | 85, 135 |
| abstract_inverted_index.reaction. | 15 |
| abstract_inverted_index.recorded. | 48 |
| abstract_inverted_index.utilizing | 9 |
| abstract_inverted_index.acid-amine | 13 |
| abstract_inverted_index.associated | 143 |
| abstract_inverted_index.compounds, | 53 |
| abstract_inverted_index.functional | 80 |
| abstract_inverted_index.indicating | 155 |
| abstract_inverted_index.ionization | 116 |
| abstract_inverted_index.parameters | 108 |
| abstract_inverted_index.potential, | 117, 119 |
| abstract_inverted_index.reactivity | 99 |
| abstract_inverted_index.conjunction | 147 |
| abstract_inverted_index.derivatives | 21, 105, 139 |
| abstract_inverted_index.significant | 158 |
| abstract_inverted_index.synthesized | 20, 45, 52, 103, 138 |
| abstract_inverted_index.techniques, | 27 |
| abstract_inverted_index.venetoclax, | 149 |
| abstract_inverted_index.Furthermore, | 78 |
| abstract_inverted_index.calculations | 83, 93 |
| abstract_inverted_index.electrostaic | 118 |
| abstract_inverted_index.fluorescence | 41, 76 |
| abstract_inverted_index.foundational | 89 |
| abstract_inverted_index.synthesized, | 8 |
| abstract_inverted_index.Particularly, | 49 |
| abstract_inverted_index.Subsequently, | 129 |
| abstract_inverted_index.benzimidazole | 5, 104 |
| abstract_inverted_index.investigated. | 164 |
| abstract_inverted_index.spectroscopic | 26 |
| abstract_inverted_index.spectroscopy, | 64 |
| abstract_inverted_index.spectroscopy. | 77 |
| abstract_inverted_index.<sup>1</sup>H, | 29 |
| abstract_inverted_index.<sup>13</sup>C, | 30 |
| abstract_inverted_index.λ<sub>max</sub> | 61 |
| abstract_inverted_index.B3LYP/6-31G'(d,p) | 88 |
| abstract_inverted_index.electronegativity, | 122 |
| cited_by_percentile_year.max | 97 |
| cited_by_percentile_year.min | 96 |
| countries_distinct_count | 1 |
| institutions_distinct_count | 2 |
| citation_normalized_percentile.value | 0.92516875 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | True |