Background In early 2020, many scientists are rushing to discover novel drugs and vaccines against the coronavirus, and treatments for COVID-19, because coronavirus disease 2019 (COVID-19), a life-threatening viral disease, affected first in China and quickly spread throughout the world. In this article, in silico studies have been performed to explore the binding modes of chemical constituents for natural remedies like Curcuma longa (turmeric) and Andrographis paniculata against COVID-19 (PDB ID 5R82) targeting coronavirus using Schrodinger suit 2019-4. The molecular docking studies are performed by the Glide module, in silico ADMET screening was performed by the QikProp module, and binding energy of ligands was calculated using the Prime MM-GB/SA module. Results The chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone are significantly binding with the active site of SARS CoV-2 main protease with Glide score more than − 6 when compared to the currently used drugs hydroxychloroquine (− 5.47) and nelfinavir (− 5.93). When compared to remdesivir (− 6.38), cyclocurcumin from turmeric is significantly more active. The docking results of the compounds exhibited similar mode of interactions with SARS CoV-2. Main protease and the residues THR24, THR25, THR26, LEU27, SER46, MET49, HIE41, GLN189, ARG188, ASP187, MET165, HIE164, PHE181, and THR54 play a crucial role in binding with ligands. Conclusion Based on in silico investigations, the chemical constituents from turmeric like cyclocurcumin and curcumin and from Andrographis paniculata like andrographolide and dihydroxy dimethoxy flavone, significantly binding with the active site of SARS CoV-2 main protease, may produce significant activity and be useful for further development.

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This article focuses on the synthesis of new series of pyrazole‐substituted 9‐anilinoacridine derivatives 5a–m and 6a–l. The compounds were confirmed by physical and analytical data. The synthesized compounds when screened for in vitro antioxidant activity showed promising activity for many compounds. The selected compounds were screened for cytotoxic activity showed promising inhibition of HEp‐2 cell line for the compounds 6c, 6e, and 6f.

Some compounds show significant antibacterial, e.g. (Va), (Ve), (Vg), (Vi), good antifungal, e.g. (Vg), (Vh), good anticancer, e.g. (Vf), (Vh) or significant antitubercular activities (Vb).

Introduction:In general, 9-aminoacridine derivatives are inhibiting DNA topoisomerase II (topoII) because of their strong activity due to the ability of acridine nucleus to intercalate into DNA base pair. To get insight of the intermolecular interactions, the molecular docking studies are performed at active site of topoisomerase II. Aim: In this study, an attempt is made for identification of potential ligands from oxazine substituted 9-anilino acridines targeted against topoisomerase-II (1ZXM) using molecular modelling and docking studies by using Schrodinger suit-2012 Maestro 9.3 version. Insilco ADMET screening also performed by qikprop module of Schrodinger suit. Results: The relative binding affinity of the designed compounds towards topoisomerase-II (1ZXM) was selected on the basis of docking score, GLIDE score and interaction patterns. Several compounds showed strong hydrogen bonding interactions with amino acid residues and their hydrophobic interactions and other parameters could also explain their potency to inhibit topoisomerase-II (1ZXM). The oxazine substituted 9-anilino acridine derivatives 1a-1k have good binding affinity with Glide score in the range of -5.7 to -8.06 when compared with the standard ledacrine (-5.24). The ADMET screening of the designed compounds have almost all the properties of the compounds are within the recommended values. Conclusion: Hence, this study provides evidence for consideration of valuable ligands in oxazine substituted 9-anilino acridine derivatives as potential topoisomerase-II inhibitor and further in vitro and in vivo investigations may prove its therapeutic potential

A number of novel ofloxacin analogues were synthesized by modifying the carboxylic acid at C-6. To investigate the antimicrobial data on structural basis, in-silico docking studies of the tested compounds into the crystal structure of topoisomerase II using Autodock vina 4.0 program was performed in order to predict the affinity and orientation of the synthesized compounds at the activities. R 2 values show good agreement with predicted binding affinities obtained by molecular docking studies. Also, it is verified by in-vitro antimicrobial screening, where all the compounds were most active against Staphylococcus aureus, Staphylococcus epidermidis and Bacillus subtilis. Among these compounds 3a, 3b, 3f showed good MIC (0.125 lg/ml).

Background: Human Epidermal development factor Receptor-2 (HER2) is a membrane tyrosine kinase which is overexpressed and gene amplified in human breast cancers. HER2 amplification and overexpression have been linked to important tumor cell proliferation and survival pathways for 20% of instances of breast cancer. 9-aminoacridines are significant DNA-intercalating agents because of their antiproliferative properties. Objective: Some novel isoxazole substituted 9-anilinoacridines(1a-z) were designed by in-silico technique for their HER2 inhibitory activity. Docking investigations of compounds 1a-z are performed against HER2 (PDB id-3PP0) by using Schrodinger suit 2016-2. Methods: Molecular docking study for the designed molecules 1a-z are performed by Glide module, in-silico ADMET screening by QikProp module and binding free energy by Prime-MMGBSA module of Schrodinger suit. The binding affinity of designed molecules 1a-z towards HER2 was chosen based on GLIDE score. Results: Many compounds showed good hydrophobic communications and hydrogen bonding associations to hinder HER2. The compounds 1a-z, aside from 1z have significant Glide scores in the scope of - 4.91 to - 10.59 when compared with the standard Ethacridine (- 4.23) and Tamoxifen (- 3.78). The in-silico ADMET properties are inside the suggested about drug likeness. MM-GBSA binding of the most intense inhibitor is positive. Conclusion: The outcomes reveal that this study provides evidence for the consideration of isoxazole substituted 9-aminoacridine derivatives as potential HER2 inhibitors. The compounds, 1s,x,v,a,j,r with significant Glide scores may produce significant anti breast cancer activity and further in vitro and in vivo investigations may prove their therapeutic potential.