Exploration of carbonic anhydrase inhibition of bioactive metabolites from Pistacia integerrima by molecular docking and first-principles investigations
| Autor: | Mohamed Hussien, Abdullah G. Al-Sehemi, Sajjad Hussain Sumrra, Noreen Khalid, Ahmad Irfan, Muhammad Imran, Muhammad Naeem Qaisar, Asma Tufail Shah, Mohammed A. Assiri, Muhammad Asim Raza Basra |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Absorption (pharmacology)
Pistacide A and B Chromatography Carbonic anhydrase biology Chemistry Anacardiaceae Biological activity Ethyl acetate Pistacia integerrima General Chemistry biology.organism_classification Antimicrobial chemistry.chemical_compound Molecular docking biology.protein Molecular orbital Methanol Artemia salina QD1-999 |
| Zdroj: | Journal of Saudi Chemical Society, Vol 25, Iss 10, Pp 101324-(2021) |
| ISSN: | 1319-6103 |
| Popis: | Bioassay guided fractionation of Pistacia integerrima crude methanolic extract gave Pistacide-A (1) and Pistacide-B (2), along with ten known phytochemicals (3–12). Biochemical analysis of crude plant extract, in-vitro and in-silico carbonic anhydrase inhibitory potential of newly isolated compounds Pistacide-A (1) and Pistacide-B (2) were performed. The cytotoxicity of extract in methanol, ethylacetate and n-butanol against Artemia salina brine-shrimp was 34.98 g/ml, 160.81 g/ml, and 135.77 g/ml, respectively. The significant antimicrobial activity was exhibited by crude, ethyl acetate, and n-butanol fractions. Compounds 1 (IC50 = 6.51 ± 0.42 mM) and 2 (IC50 = 2.85 ± 0.09 mM) showed good carbonic anhydrase inhibition compared with standard zonisamide drug (IC50 = 1.87 ± 0.003 mM). In addition, we have also clarified the electronic properties, absorption wavelengths, molecular electrostatic potential and Hirshfeld analysis by first-principles studies. The coherent intra-molecular charge transfer was seen from occupied to unoccupied molecular orbitals. The absorption wavelengths calculated at time dependent B3LYP/6-31G** level in methanol provided excellent accord with the experimental evidence. Molecular docking score revealed that Pistacide-B would be an efficient drug than its other counterpart that is rational to the experimental data. |
| Databáze: | OpenAIRE |
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