Natural compounds with coumarin derivatives from selected natural sources hold potential as anti-cancer agents. Present study is designed to employ computational approaches such as molinspiration, Swiss ADME, pass analysis, Osiris property explorer and autodock to identify lead compounds in natural drugs containing the coumarin nucleus with specific activity against breast cancer which seems to time saving and cost effective. Pass analysis activity reported that angelicin was having less membrane integrated activity when compared to all other lead molecules. Osiris property explorer studies reported that angelicin was mutagenic, tumorigenic, and irritant; genistein was mutagenic, tumorigenic; kumatakenin and alpha mangostin were mutagenic whereas remaining lead molecules are safe. Docking studies reported that the binding score of hyperoside, naringenin, alpha mangostin, quercetin 3- O – α arabinopyranoside, kaempferol 3-O- α -d galactoside, genistein were lowest whereas remaining kumatakenin, eriodictyol hispidulin, luteolin 7- glucoside were highest in comparision with angelicin.

Aloe calidophila is one of the endemic Aloe species traditionally used for the treatment of various illnesses including stomach pain, malaria, hypertension, diarrhea and wound healing in Sidamo floristic region and southern part of Ethiopia. The aim of this study was investigate chemical constituents and subsequently characterize isolated compounds from root extract of Aloe calidophila using FTIR, ¹HNMR and ¹³CNMR spectroscopic techniques as well as testing its antibacterial activity. The phytochemical screening tests of the dichloromethane/methanol (1:1 v/v) and methanol root extracts revealed the presence of alkaloids, anthraquinones, flavonoids, phenols, terpenoids, steroids and saponins. The chromatographic separation of dichloromethane/methanol (1:1 v/v) crude extract resulted in three compounds (ABM1, ABM2 and ABM3) using n-hexane/ethyl acetate solvent system. The chemical structures of the compounds were found to be aloesaponarin I, oleic acid and β-sitosterol, respectively, based on spectroscopic (FTIR and NMR) data and literature reports. The crude extracts and isolated compounds were evaluated for their antibacterial activities against four bacterial strains specifically (E. coli ATCC25922, S. aureus ATCC25923, P. aeruginosa ATCC27853 and S. pyogenes ATCC19615). Disc diffusion method was used for the test. The antibacterial activity tests revealed that the isolated compounds to show relatively better activities than the crude extracts. The isolated compounds showed comparative activities when compared to each other with compound AMB3 to be slightly highest activity against the bacterial strains used in the study. The present finding indicated that the roots Aloe calidophila could be good sources of compounds to be used as leads in the discovery of antibacterial agents provided that in vitro tests are carried out in several bacterial strains.