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Merr. contains highest contents <jats:italic>i.e.<\/jats:italic>, total phenolics, flavonoids, flavonols, tannins, alkaloids, carbohydrates, anthraquinones and glycosides. <jats:italic>In-vitro<\/jats:italic> antibacterial and enzymatic (carbonic anhydrase) inhibition studies on methanol extracts of <jats:italic>A.\u00a0persica<\/jats:italic> indicated the presence of biological active constituents within chloroform soluble portions. Investigation in the pure constituents on the chloroform portions of <jats:italic>A.\u00a0persica<\/jats:italic> accomplished by column chromatography, NMR and MS analysis. The bioguided isolation yields four chemical constituents of coumaronochromone family, namely aervin (<jats:bold>1<\/jats:bold>-<jats:bold>4<\/jats:bold>). These pure chemical entities (<jats:bold>1-4<\/jats:bold>) showed significant antibacterial activity in the range of 60.05\u201379.21\u00a0\u00b5g\/ml against various bacterial strains using ampicillin and ciprofloxacin as standard drugs. The compounds <jats:bold>1-4<\/jats:bold> showed promising carbonic anhydrase inhibition with IC<jats:sub>50<\/jats:sub> values of 19.01, 18.24, 18.65 and 12.92\u00a0\u00b5M, respectively, using standard inhibitor acetazolamide. First-principles calculations revealed comprehensive intramolecular charge transfer in the studied compounds <jats:bold>1-4<\/jats:bold>. The spatial distribution of highest occupied and lowest unoccupied molecular orbitals, ionization potential, molecular electrostatic potential and Hirshfeld analysis revealed that these coumaronochromone compounds would be proficient biological active compounds. These pure constituents may be used as a new pharmacophore to treat leaukomia, epilepsy, glaucoma and cystic fibrosis.<\/jats:p>","DOI":"10.1515\/znc-2020-0138","type":"journal-article","created":{"date-parts":[[2020,9,11]],"date-time":"2020-09-11T02:01:03Z","timestamp":1599789663000},"page":"71-78","source":"Crossref","is-referenced-by-count":4,"title":["Coumaronochromone as antibacterial and carbonic anhydrase inhibitors from <i>Aerva persica<\/i> (Burm.f.) Merr.: experimental and first-principles approaches"],"prefix":"10.1515","volume":"76","author":[{"given":"Muhammad","family":"Imran","sequence":"first","affiliation":[{"name":"Department of Chemistry , Faculty of Science, King Khalid University , P.O. Box\u00a09004 , Abha , 61413, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmad","family":"Irfan","sequence":"additional","affiliation":[{"name":"Department of Chemistry , Faculty of Science, King Khalid University , P.O. 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