Antimicrobial potential of phytocompounds of Acorus calamus: in silico approach.

Medicinal plants are used from prehistoric time to cure various life-threatening bacterial diseases. Acorus calamus is an important medicinal plant widely used to cure gastrointestinal, respiratory, kidney and liver disorders. The objective of the current research was to investigate the interaction of major phytoconstituents of Acorus calamus with bacterial (6VJE) and fungal (1EA1) protein targets. Protein-ligand interactions were estimated using the AutoDock software, drug likeness was predicted by using the molinspiration server and toxicity was predicted with the swissADME and protox II servers. MD simulation of phytocompounds with the best profiles was done on the GROMACS software for 100 ns. Molecular docking results showed among all the selected major phytoconstituents, that ß-cadinene showed best binding interaction in complex with bacterial (6VJE) and fungal (1EA1) protein targets with binding energy -7.66 ± 0.1 and -7.73 ± 0.15 kcal mol-1, respectively. Drug likeness and toxicity predictions showed that ß-cadinene follows all rules of drug likeness and toxicity. MD simulation study revealed that ß-cadinene fit in binding pocket of bacterial and fungal targets and found to be stable throughout the duration of the simulation. Based on the observations from this in-silico study it is being proposed that ß-cadinene, a major phytocompound of Acorus calamus, can be considered for the treatment of bacterial and fungal infections since the study shows that it might be one of the compounds that contributes majorly to the plant's biological activity. This study needs in vitro and in vivo validation.Communicated by Ramaswamy H. Sarma.

Phytoconstituents of traditional Himalayan Herbs as potential inhibitors of Human Papillomavirus (HPV-18) for cervical cancer treatment: An In silico Approach.

Human papillomavirus (HPV) induced cervical cancer is becoming a major cause of mortality in women. The present research aimed to identify the natural inhibitors of HPV-18 E1 protein (1R9W) from Himalayan herbs with lesser toxicity and higher potency. In this study, one hundred nineteen phytoconstituents of twenty important traditional medicinal plants of Northwest Himalayas were selected for molecular docking with the target protein 1R9W of HPV-18 E1 Molecular docking was performed by AutoDock vina software. ADME/T screening of the bioactive phytoconstituents was done by SwissADME, admetSAR, and Protox II. A couple of best protein-ligand complexes were selected for 100 ns MD simulation. Molecular docking results revealed that among all the selected phytoconstituents only thirty-five phytoconstituents showed the binding affinity similar or more than the standard anti-cancer drugs viz. imiquimod (-6.1 kJ/mol) and podofilox (-6.9 kJ/mol). Among all the selected thirty-five phytoconstituents, eriodictyol-7-glucuronide, stigmasterol, clicoemodin and thalirugidine showed the best interactions with a docking score of -9.1, -8.7, -8.4, and -8.4 kJ/mol. Based on the ADME screening, only two phytoconstituents namely stigmasterol and clicoemodin selected as the best inhibitor of HPV protein. MD simulation study also revealed that stigmasterol and clicoemodin were stable inside the binding pocket of 1R9W, Stigmasterol and clicoemodin can be used as a potential investigational drug to cure HPV infections.

Comparative cyto- and genotoxicity of 900 MHz and 1800 MHz electromagnetic field radiations in root meristems of Allium cepa.

In the last few decades, tremendous increase in the use of wireless electronic gadgets, particularly the cell phones, has significantly enhanced the levels of electromagnetic field radiations (EMF-r) in the environment. Therefore, it is pertinent to study the effect of these radiations on biological systems including plants. We investigated comparative cytotoxic and DNA damaging effects of 900 and 1800 MHz EMF-r in Allium cepa (onion) root meristematic cells in terms of mitotic index (MI), chromosomal aberrations (CAs) and single cell gel electrophoresis (comet assay). Onion bulbs were subjected to 900 and 1800 MHz (at power densities 261 ±â€¯8.50 mW m-2 and 332 ±â€¯10.36 mW m-2, respectively) of EMF-r for 0.5 h, 1 h, 2 h, and 4 h. Root length declined by 13.2% and 12.3%, whereas root thickness was increased by 46.7% and 48.3% after 4 h exposure to 900 MHz and 1800 MHz, respectively. Cytogenetic studies exhibited clastogenic effect of EMF-r as depicted by increased CAs and MI. MI increased by 36% and 53% after 2 and 4 h exposure to 900 MHz EMF-r, whereas it increased by 41% and 67% in response to 1800 MHz EMF-r. Aberration index was increased by 41%-266% and 14%-257% during 0.5-4 h of exposure to 900 MHz and 1800 MHz, respectively, over the control. EMF-r exposure decreased % head DNA (DNAH) and increased % tail DNA (DNAT) and olive tail moment (OTM) at both 900 and 1800 EMF-r. In 4 h exposure treatments, head DNA (%) declined by 19% and 23% at 900 MHz and 1800 MHz, respectively. DNAT and OTM were increased by 2.3 and 3.7 fold upon exposure to 900 MHz EMF-r over that in the control, whereas 2.8 and 5.8 fold increase was observed in response to 1800 MHz EMF-r exposure for 4 h and the difference was statistically significant. The study concludes that EMF-r in the communication range (900 and 1800 MHz) adversely affect root meristems in plants and induce cytotoxic and DNA damage. EMF-r induced DNA damage was more pronounced at 1800 MHz than that at 900 MHz.

Appraisal of immediate and late effects of mobile phone radiations at 2100 MHz on mitotic activity and DNA integrity in root meristems of Allium cepa.

The present study evaluated the potential of 2100 MHz radiofrequency radiations to act as cytotoxic and genotoxic agent. Fresh onion (Allium cepa L.) roots were exposed to electromagnetic field radiations (EMF-r) for different durations (1 h and 4 h) and evaluated for mitotic index (MI), phase index, chromosomal aberrations, and DNA damage. DNA damage was investigated with the help of the comet assay by assessing various parameters like % head DNA (HDNA), % tail DNA (TDNA), tail moment (TM), and olive tail moment (OTM). Effects of EMF-r exposure were also compared with that of methyl methanesulfonate (MMS; 90 µM), which acted as a positive control. The post-exposure effects of EMF-r after providing the test plants with an acclimatization period of 24 h were also evaluated. Compared to the control, a significant increase in the MI and aberration percentage was recorded upon 4 h of exposure. However, no specific trend of phase index in response to exposure was detected. EMF-r exposure incited DNA damage with a significant decrease in HDNA accompanied by an increase in TDNA upon exposure of 4 h. However, TM and OTM did not change significantly upon exposure as compared to that of control. Analysis of the post-exposure effects of EMF-r did not show any significant change/recovery. Our data, thus, suggest the potential cytotoxic and genotoxic nature of 2100 MHz EMF-r. Our study bears great significance in view of the swiftly emergent EMF-r in the surrounding environment and their potential for inciting aberrations at the chromosomal level, thus posing a genetic hazard.