ANALYSIS OF PHYTOCHEMICALS AND BIOPROSPECTING ACTIVITIES OF CARISSA CARANDAS L. FRUIT: QUALITATIVE PHYTOCHEMICAL PROFILING, HR-LCMS/MS ANNOTATION AND IN-SILICO DRUG LIKENESS ASSESSMENT

Abstract

Carissa carandas L. (Apocynaceae; karonda) is an underutilised fruit shrub of the Indian subcontinent with a long record of use in Ayurvedic, Unani and folk medicine, yet instrumentally supported chemical profiles of its fruit remain limited. The present study was designed to document the phytochemical composition of authenticated C. carandas fruit and to generate an initial bioprospecting profile. Ripe fruits were authenticated, processed into pulp and seed fractions, and extracted by maceration (ethanol and methanol) and Soxhlet extraction, respectively. Qualitative screening revealed alkaloids, flavonoids, phenols, tannins, saponins, glycosides, terpenoids, steroids and carbohydrates, with proteins and amino acids in trace amounts. High-resolution LC-MS/MS (ESI+, FTMS) with mzCloud spectral matching tentatively annotated methyl isoquinoline-3-carboxylate (C11H9NO2; RT 5.076 min; mzCloud best match 76.0; mass error −23.18 ppm), assigned at Metabolomics Standards Initiative level 3. The full-scan spectrum at RT 12.24 min was dominated by a coherent adduct family ([M+H]+, [M+NH4]+, [M+K]+, [2M+NH4]+ and [2M+K]+) whose back-calculated neutral mass converged on 414.194 ± 0.002 Da, identifying a major unannotated constituent for targeted isolation. In-silico profiling of the annotated alkaloid predicted favourable oral drug-likeness (MW 187.2 Da, WLOGP 2.02, TPSA 39.2 Å2, zero Lipinski, Veber, Ghose and Egan violations, QED 0.64, synthetic accessibility 1.80) and no PAINS or Brenk structural alerts. Because methyl esters can arise from methanolic extraction, the natural occurrence of the annotated compound requires confirmation against an authentic standard and non-alcoholic extracts. Collectively, the data establish a reproducible extraction-to-annotation pipeline and prioritise C. carandas fruit constituents for quantitative and cell-based bioactivity evaluation.