Molecular docking, isolation and biological evaluation of Rhizophora mucronata flavonoids as anti-nociceptive agents

Phytochemicals from Rhizophora mucronata Propagules, Its In Vitro Anti-Cancer and In Silico Drug-Likeness Potential

“…Alkaloids, triterpenoids, flavonoids, and steroid compounds have reportedly been isolated and characterized from various plant parts of R. mucronata. The leaves contain sterol compounds, namely sitosterol, campesterol, stigmasterol, and 28isofucosterol and stigmast-7-en-3β-ol [5], 1-hydroxy-5-oxobicyclo [6.4.0] dodecane along with lupeol, betulin, and palmitic acid [6], alkaloids such as amalicine, vindoline, catharanthine, and serpentine [7], and luteolin [8]. The lupeol and betulin have been reported to have antimalarial and antiviral effects [9].…”

“…The ethanol and methanol extracts from the leaves of R. mucronata have been found to have anti-microbial properties in which these extracts inhibited the growth of Escherichia coli, Staphylococcus aureus, and Bacillus cereus [12], while the ethyl acetate extract inhibited the growth of E. coli, S. aureus, Klebsiella pneumonia, Proteus vulgaris, Pseudomonas aeruginosa, Pseudomonas fluorescens, Salmonella typhii, and Bacillus subtilis [13]. The leaves have also been reported to have anti-oxidative [14], antinociceptive [8,15], and anti-HIV activities [16]. A compound from the leaves of R. mucronata identified as quinizarin showed anti-microbial activity against Bacillus cereus, Klebsiella aerogenes, anti-oxidant activity via the DPPH radical scavenging assay, and cytotoxic activity against cervical HeLa and MDA-MB231 breast cancer cell lines [17].…”

Identification of Potent Inhibitors against Aurora Kinase A Using Molecular Docking and Molecular Dynamics Simulation Studies

“…Glide XP (Schrödinger Release 2018-3: Glide, Schrödinger, LLC, New York, NY, 2018). The identified identified compounds were used in our previous study [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34]. These compounds were docked into the active site of AURKA.…”

“…The compounds were used in our perverse study [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] and these compounds were identified from mangrove species using GC-MS analysis. These identified three-dimensional structure of the molecules [18][19][20][21][22] were downloaded from the PubChem database, and these structures were assigned by LigPrip (LigPrep, Schrödinger, LLC, New York, NY, 2018-3 ).…”

“…A total of phytochemicals, including alkaloids, flavonoids, phenolic compounds, volatile compounds, and their derivatives were identified using liquid chromatography coupled with mass-spectroscopy [18,19], gas-chromatography coupled with mass-spectroscopy [20], and reverse phase high-performance liquid-chromatographic [21,22,23] techniques from different mangroves (Supporting Information, Table S1). Studies report that these phytochemicals demonstrate different therapeutic effects, such as antimicrobial and antioxidants [24] and anti-nociceptive [25], antidiabetic [19,26], anticancer [27], wound-healing properties [28,29], having elastase, and collagenase [30], cyclooxygenase 2 [31], dipeptidyl peptidase-4 [32], PPAR-γ [33] and alpha-ketoglutarate dependent dioxygenase FTO inhibitory action [34]. Currently available aurora inhibitors namely ZM447439, Hesperadin, and VX-680 possess some side effects like alopecia, anemia, dry skin and toxicity on the bone marrow [35,36].…”