In silico approach to understand the epigenetic mechanism of SARS-CoV-2 and its impact on the environment.

The novel coronavirus (2019-nCoV) has led to the apex pandemic in 2020, responsible for the recent sequential spread. The 2019-nCoV has been discerned to be a Beta-BAT-SARS-CoV-2 lineage. The gene ontology (GO) identifies the virus to be localized in the Golgi apparatus with a vital molecular function of binding and viral progression. The source organism is almost all bats, further suggesting that the host of this virus is bat rather than civets or snakes, and has motifs which are perfect matches to various human and mouse genomic motifs such as-zinc fingers, DNA-binding domains, and basic helix-loop-helix factors. It has basic clusters of orthologs (COGs)-Superfamily I DNA and RNA helicases and helicase subunits and Predicted phosphatase homologous to the C-terminal domain of histone macroH2A1 respectively hinting at the epigenetic alterations which could be the reason behind the "novelty" the virus. Our study discerns that the SARS-CoV-2 endorses the epigenetic mechanism essential for its replication and reproduction in the host organism. Furthermore, we identified six non-toxic disinfectants with higher pharmacokinetics and pharmacodynamics properties, namely Quaternary Ammonium, Octanoic acid, Citric acid, Phenolics, 1,2-Hexanediol, and Thymol, that bind to lyases, nuclear receptors, fatty acids binding family, enzymes, and family AG protein-coupled receptors indicating that they target the nucleocapsid (N) protein, envelope (E) protein, membranous proteins of the novel coronavirus, thus, killing it from the surfaces when sprayed and are not harmful to the biological environment. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13337-021-00655-w.

Phytochemicals from Ayurvedic plants as potential medicaments for ovarian cancer: an in silico analysis.

Ovarian cancer is one of the highly prominent gynecological malignancies after breast cancer. Although myriad literature is available, there is no specific biomarker available for the personalized treatment strategy. The unavailability of effective drug therapy for ovarian cancer calls for an urgent push in its development from the multidisciplinary scientific community. Indian Ayurvedic medicine pharmacology is widely appreciated and accepted for its immense healthcare benefits. Bioinformatics and cheminformatics approaches can be effectively used to screen phytochemicals present in the Indian Ayurvedic plants against ovarian cancer target receptors. Recent studies discern that POTE, a cancer-testis antigen (CTA) family, plays a crucial role in the proliferation and progression of cancers including ovarian cancer. Specifically, POTEE paralog has been observed to be hypermethylated in ovarian cancer. This study undertakes an in silico analysis of Indian Ayurvedic plants for their anticancer efficacy against ovarian cancer proliferation target receptor POTEE. Structures of 100 phytochemicals from 11 Ayurvedic plants were screened with ADME criteria, and qualified phytochemicals were subjected to molecular docking and interaction analysis. Only 6 phytochemicals having a high affinity to the target receptor (POTEE) were then subjected to an all-atom replica exchange molecular dynamics simulation for 50 ns. Binding affinities of 6 phytochemicals cedeodarin, deodarin, hematoxylin, matairesinol, quercetin, and taxifolin with POTEE were -8.1, -7.7, -7.7, -7.9, -8.0, and - 7.7 kcal/mol, respectively, and their RMSD were recorded as zero. This study concludes that phytochemicals present in Indian Ayurvedic plants namely Cedrus deodara and Asparagus racemosus possess inhibitory effects against ovarian cancer proliferation receptor POTEE.