Isolation and biological evaluation 7-hydroxy flavone from Avicennia officinalis L: insights from extensive in vitro, DFT, molecular docking and molecular dynamics simulation studies.

The flavonoid based 7-hydroxy flavone (PubChem CID: 5281894; molecular formula: C15H10O3) molecule has been isolated for the first time from the methanolic extract from the leaves of Avicennia officinalis L. in the tropical mangrove ecosystem of Andaman and Nicobar Islands (ANI), India. The molecular structure of bioactive compound was characterized by spectroscopic analysis, including FT-IR, 1H, 13C NMR spectroscopy and ESI-HRMS and elucidated as 7-hydroxy flavone. An anticancer activity of isolated 7-hydroxy flavone was evaluated by in vitro study against two different human cancer cell lines namely, HeLa (cervical cells) and MDA-MB231 (breast cells) and they exhibited promising anticancer activity with IC50 values are 22.5602 ± 0.21 µg/mL and 3.86474 ± 0.35 µg/mL, respectively. The antioxidant property of 7-hydroxy flavone at a standard concentration of 50 µg, was found to be (IC50) 5.5486 ± 0.81 µg/mL. In summary, this investigation provides evidence that 7-hydroxy flavone exhibits both anticancer and antioxidant properties. Meanwhile, the antimicrobial activity ability of 7-hydroxy flavone were also evaluated using three Gram positive and two Gram negative strain exhibited no antimicrobial activities. Density-functional theory (DFT) studies confirm the structure is global minima in the PES, from the optimized geometry FMO and MESP map analyzed. Further, the molecular docking and molecular dynamics simulation studies result shows that 7-hydroxy flavone has the better binding ability with anti-apoptotic Bcl-2 protein with the estimated free energy of binding of -6.3 kcal/mol. This bioactive compound may be act as drug candidate for treating various kinds of cancers. HighlightsA 7-hydroxy flavone molecule has been isolated from Avicennia officinalis.The isolated pure compound was subjected to spectral analysis such as FT-IR, 1H NMR, 13C NMR spectral data and HRMS analysis for skeleton of the molecule.The anticancer activity of 7-hydroxy flavone studied against Cervical (HeLa) cancer cell lines and breast (MDA-MB231) cancer cell lines with the IC50 values of 22.5602 ± 0.21 µg/mL and 3.86474 ± 0.35 µg/mL), respectively.The antioxidant properties of 7-hydroxy flavone were found to be (IC50) 5.5486 ± 0.81 µg/mL at a standard concentration of 50 µg.DFT, molecular docking and MD simulation results explained that 7-hydroxy flavone could be the most promising candidate to inhibit the function of anti-apoptotic Bcl-2 protein in cancerous cell.Communicated by Ramaswamy H. Sarma.

Isolation, characterisation, anticancer and anti-oxidant activities of 2-methoxy mucic acid from Rhizophora apiculata: an in vitro and in silico studies.

The main objective of the present study is to isolate and characterise the novel bioactive molecule, 2-methoxy mucic acid (4) from Rhizophora apiculate Blume under the Rhizophoraceae family. In this study, the 2-methoxy mucic acid (4) was isolated for the first time from the methanolic extract of the leaves of R. apiculata. Anticancer activity of 2-methoxy mucic acid (4) was evaluated against HeLa and MDA-MB-231 cancer cell lines and they displayed promising activity with IC50 values of 22.88283 ± 0.72 µg/ml in HeLa and 2.91925 ± 0.52 µg/ml in the case of MDA-MB-231, respectively. Furthermore, the antioxidant property of 2-methoxy mucic acid (4) was found to be (IC50) 21.361 ± 0.41 µg/ml. Apart from in vitro studies, we also performed extensive in silico studies (molecular docking and molecular dynamics simulation) on four critical antiapoptotic Bcl-2 family members (Bcl-2, Bcl-w, Bcl-xL and Bcl-B) towards 2-methoxy mucic acid (4). The results revealed that this molecule showed higher binding affinity towards Bcl-B protein (ΔG = -5.8 kcal/mol) and the structural stability of this protein was significantly improved upon binding of this molecule. The present study affords vital insights into the importance of 2-methoxy mucic acid (4) from R. apiculata. Furthermore, it opens the therapeutic route for the discovery of anticancer drugs. Research HighlightsThis is a first report on a bioactive compound identified and characterised; a novel 2-methoxy mucic acid derived from methanolic crude extract from the leaves of R. apiculata from ANI.Estimated binding free energy of 2-methoxy mucic acid is found to be -5.8 kcal/mol to the anti-apoptotic Bcl-B protein.2-methoxy mucic acid showed both significant anti-cancer and anti-oxidant activity.Communicated by Ramaswamy H. Sarma.

A baseline study of meso and microplastic predominance in pristine beach sediment of the Indian tropical island ecosystem.

The global presence and prevalence of microplastic have moved microplastic from an emerging pollutant to a persistent contaminant. Microplastic prevails in almost all spheres of the environment viz. terrestrial, marine and atmosphere the globe abundantly. The prevalence and toxic effects on marine organisms have been studied around the world but the studies are limited to the coastal regime of the Andaman and Nicobar Islands (ANI). This study aims to record microplastic prevalence on the tourist beaches of Port Blair, ANI. Three coastal stations namely Cove beach, Quarry beach and Wandoor beach were examined in detail in this regard. Microplastics in the form of lines, fragments, pellets, foams and fibres were found at the sampled sites. Wandoor beach recorded the highest microplastic particles ranging from 105-475 particles kg-1 of sediment with the mean value of 249.82 ± 105.78 particles kg-1. Quarry beach near the municipal waste dumpsite showed the lowest of 72.5-222.5 particles kg-1 with a mean value of 135.625 ± 62.83 particles kg-1. The polymeric forms found were High-density polyethylene (HDPE), polystyrene (PS), polypropylene (PP) and polyethylene terephthalate (PET). This study revealed microplastic input from municipal dump waste near the beach. Fourier Transform Infrared spectroscopy (FTIR) revealed the presence of a new type of polymer namely plasta zinc in the beach sediment, which possibly could be a nanoplastic. Its presence reveals the biological enzymatic degradation of microplastic occurring in the marine environment. Further investigations are required to determine the factors influencing the prevalence of microplastic, its toxic effects on marine habitat and microplastic degradation mechanisms in the marine habitat.

A comprehensive in silico and in vitro studies on quinizarin: a promising phytochemical derived from Rhizophora mucronata Lam.

Mangrove plants are a great source of phytomedicines, since from the beginning of human civilization and the origin of traditional medicines. In the present study, ten different mangrove leaf methanolic extracts were screened for the type of phytochemicals followed by assessing antimicrobial, anti-oxidant and anti-cancer activities. The efficient methanolic crude extract of Rhizospora mucornata was further purified and characterized for the presence of the bioactive compound. Based on UV-visible spectroscopy, FTIR, NMR and HRMS analysis, the bioactive compound was 1,4-dihydroanthraquinone; also termed as Quinizarin. This identified compound was potential in exhibiting antimicrobial, antioxidant, and cytotoxic activity. Quinizarin inhibited the growth of Bacillus cereus and Klebsiella aerogenes with minimum inhibitory concentration (MIC) of 0.78 and 1.5 mg/ml. The DPPH free radical scavenging assay revealed the maximum activity of 99.8% at the concentration of 200 µg/ml with an IC50 value of 12.67 ± 0.41 µg/ml. Cytotoxic assay against HeLa (cervical) and MDA-MB231(breast) cancer cell lines revealed IC50 values to be 4.60 ± 0.26 and 3.89 ± 0.15 µg/ml. Together the results of molecular docking and molecular dynamics simulation studies explained that Quinizarin molecule showed stronger binding affinity (-6.2 kcal/mol) and significant structural stability towards anti-apoptotic Bcl-2 protein. Thus, the study put forth the promising role of the natural molecule - Quinizarin isolated from R. mucornata in the formulation of therapeutic drugs against bacterial infections and cancer. Communicated by Ramaswamy H. Sarma.

A Review on Antidiabetic Properties of Indian Mangrove Plants with Reference to Island Ecosystem.

Mangrove ecosystem has many potential species that are traditionally used by the coastal communities for their traditional cure for health ailments as evidenced by their extensive uses to treat hepatic disorders, diabetes, gastrointestinal disorders, anti-inflammation, anticancer, and skin diseases, etc. In recent times, the diabetes mellitus (DM), a serious physiological disorder all over the world, occur due to the relative or complete deficiency of insulin in the body, characterized by an abnormally high blood glucose level. India has a rich traditional knowledge on plant-based drug formulations that are protective and curative for many health ailments. In this context, we aimed to compile the works done on the antidiabetic activities of mangrove species from Indian coastal regions especially on Andaman and Nicobar Islands as well as some recent works reported from other countries. A total of 126 published articles and 31 mangrove species related pieces of information were gathered with reference to antidiabetic properties of mangroves. This review summarizes the chemical structures, molecular formula, molecular weight, and their biological activities with an aspiration that it might be helpful for the future bioprospecting industries who are interested in develop the natural drugs for DM.