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The novel coronavirus 2019 is spreading around the world and causing serious concern. However, there is limited information about novel coronavirus that hinders the design of effective drug. Bioactive compounds are rich source of chemo preventive ingredients. In our present research focuses on identifying and recognizing bioactive chemicals in Lantana camara, by evaluating their potential toward new coronaviruses and confirming the findings using molecular docking, ADMET, network analysis and dynamics investigations.. The spike protein receptor binding domain were docked with 25 identified compounds and 2,4-Ditertbutyl-phenol (-6.3kcal/mol) shows highest docking score, its interactions enhances the increase in binding and helps to identify the biological activity. The ADME/toxicity result shows that all the tested compounds can serve as inhibitors of the enzymes CYP1A2 and CYP2D6. In addition, Molecular dynamics simulations studies with reference inhibitors were carried out to test the stability. This study identifies the possible active molecules against the receptor binding domain of spike protein, which can be further exploited for the treatment of novel coronavirus 2019. The results of the toxicity risk for phytocompounds and their active derivatives showed a moderate to good drug score.

Objective: Abutilon indicum is a medicinal plant belonging to the Malvaceae family. The current study has been developed to detect Abutilon indicum bio-activity to produce an adequate drug design for cancer. Methods: The objective of this work is to perform molecular docking and dynamics as well as inhibitors and cancer cell line studies of Abutilon indicum would be essentially effective to use current strong medicines from oncology therapies. Results: By Docking best finding binding energy −12.02 kcal/mol (ARG310, ASP323, SER291, THR358, GLU293) amino acid has been found to be immersed in the formation of the hydrogen interaction. This finding also indicates that a range of compounds are ADMET positive drug molecules in cancer studies. Network pharmacology showed that the signal rule ERG, PTEN, NKX31, AR, ETV4, STAT3, PTPN11, CBL, KRAS, EREG, STAT3, GRB2, HRAS, and SHC1, and the axis of DRD2. Molecular simulation trajectories show that RMS deviation profiles were relatively stable during the simulation and it indicated the orientations were created by the docking studies. In cell lines MCF-7, the active compound R-N-1′-methoxycarbonyl-2′-phenylethyl-4-hydroxy benzamide has anticancer inhibitory 76.56% at 100 μg/mL. The ASP323 interaction of EGFR inhibitors interaction molecules were derived that can be successfully used to explain the cancer activities. Conclusion: The results of pharmacodynamic and toxicity for natural organic derived compound and its active results epidermal growth factor receptor for identifying novel drugs for the treatment confirms compound moderate to a good cancer drug.

We studied the pharmacological potential effects of viral components, performed target prediction and network analysis, and investigated interactive pathways utilizing a pharmacology approach to molecular docking and dynamics and network pharmacology. The radical scavenging activity was undertaken to evaluate the effect of substituent on the antioxidant activities of the all-synthesized compounds and shows promising activity. A benefit of utilizing phytochemicals contain arrangements becomes the excellent patient safety with little negative effects. The compounds (Trans-13-Octadecenoic-acid −188.24 kal/mol (ARG 431, GLN 470, ARG 431, SER 433, TYR 458 and ARG 431). PASS prediction screening results for bioactive compounds of trust standard for human intestinal absorption and penetration of the blood-brain barrier. Likewise, another predicate also has a 0.816% level of confidence toward intestinal absorption 95% level of confidence for BBB penetration using viral trials of 5-Hydroxymethyl furfural is a feasible key to the design of antiviral therapies for viral protease inhibition. In designing novel antiviral medicines, the recognized pharmacophore structures of bioactive compounds may be valuable. A benefit of utilizing phytochemicals containing preparations becomes the excellent patient safety with little negative effects. In designing novel antiviral medicines, the recognized pharmacophore structures of bioactive compounds may be useful.

Bioactive molecules of plant origin play a significant role as defensive agents in different insect species. Chemical compounds in medicinal plants have been an exciting alternative to standard methods of controlling mosquito larvae. The present study evaluates the different solvent extracts of D. hamiltonii for toxicity against three different mosquito larvae. Bioassay revealed that the effect of the methanol extracts increased the larval mortality with increasing concentration. The highest larval mortality was observed in Culex quinquefasciatus with 98.33%, followed by 95 and 90% mortality in Aedes aegypti and Anopheles stephensi, at 24 h exposure. GC-MS analysis of methanol extract of D. hamiltonii showed six major peak compounds. They are benzaldehyde, 2-hydroxy-4-methoxy-(10.35%), dodecanoic acid (11.02%), n-hexadecanoic acid (21.05%), linoleic acid methyl ester (14.20%), oleic acid (21.04%), octadecanoic acid (22.21%). The level of α and β Carboxylesterases gets significantly decreased post-treatment with the methanol extract of D. hamiltonii in a dose-dependent manner.In contrast, glutathione S-transferase (GST) and cytochrome-P450 (CYP450) levels get up-lifted steadily when the dosage gets increased. The ratio of GST level has drastically proclaimed to in Ae. aegypti 0.702 mg/m Lin parallel to Cx. quiquefasciatus (0.656 mg/mL) and An. stephensi (0.812 mg/mL). Cytochrome P450 (CYP450) activity was observed to increase significantly post-treatment with the sub-lethal dosage of methanol extract of D. hamiltonii. Correspondingly, the non-target screening against the aquatic predators reveals that the crude root extracts and their derivatives are ecologically safe and less toxic. Overall, the present research highlights the chemical characterization of crude methanol extracts of D. hamiltonii, their insecticidal activity against the medically challenging pests, and their non-target activity delivers an ecologically safe, and target specific bio-active agents and suitable substitute for chemical pesticides.