Estimation of drug-likeness properties of GC–MS separated bioactive compounds in rare medicinal Pleione maculata using molecular docking technique and SwissADME in silico tools

Abstract

The main aim of the paper was to determine bioactive compounds in Pleione maculata extracts using gas chromatographic technique and to investigate their drug-likeness potential using molecular docking algorithm and ADME studies on the recent intractable disease, for example, SARS-CoV-2. Pleione maculata sample was prepared for GC–MS analysis. The peak components were identified based on the NIST Library. Molecular docking was performed using PatchDock, and energy refinement was carried out using the FireDock algorithm followed by drug-likeness analysis using the SwissADME tool. The mass spectrum revealed various pharmacologically important compounds and novel compounds 8-oxatetracyclo{5.2.1.1(2,6). 1(4,10)}dodecane, 7-tert-butyl-1,9,9-trimeth, docosane, 2,4-dimethyl, kryptogenin 2,4-dinitrophenyl hydrazine, and N -decyl-alpha, D -2-deoxyglycoside which are reported for the first time. Molecular docking using PatchDock illustrates GC–MS compounds Nor-diazepam,3-{ N -hydroxymethyl}aminocarbonyloxy a good docking and high binding affinity with atomic contact energy -10.95 kcal/mol against SARS-CoV-2 spike protein S2 subunit. ADME analysis predicts Nor-diazepam,3-{N-hydroxymethyl}aminocarbonyloxy and andrographolide showed very high drug-likeness parameters with no metabolism disturbances. The random control antiviral drug arabidiol revealed a lower binding affinity and lower solubility compared to bioactive compounds of P. maculata . The study depicts the first and novel report on various pharmaceutical important GC–MS bioactive compounds and molecular docking study on Pleione maculata having potential against various intractable diseases. Supplementary Information The online version contains supplementary material available at 10.1007/s13721-020-00276-1.

Exploratory Analysis into the <em>in vitro </em>and <em>in silico </em>Activity of <em>E. fusca </em>Lour. (Fabaceae) Elucidates Substantial Antiplasmodial Activity of the Plant

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Virtual Screening and Quantitative Structure–Activity Relationship of Moringa oleifera with Melanoma Antigen A (MAGE-A) Genes against the Therapeutics of Non-Small Cell Lung Cancers (NSCLCs)

“…The computer-assisted screening technique minimizes the likelihood of failure while also saving time and resources. To assess the pharmacological properties, the SwissADME web browser ( (accessed on 18 June 2022)) was utilized to evaluate the compounds for ADME, physiochemical, drug-likeness, pharmacokinetics, and medicinal chemistry parameters [ 38 , 39 ].…”

“…There are various established criteria for analyzing orally active drugs, such as cLogP, molecular mass, and hydrogen bond donor and acceptor. SwissADME, a drug discovery tool, was used to examine or select all the physicochemical features of phytochemical constituents [ 38 , 39 ]. The toxicity of the compounds was predicted using the online Protox II suite ( (accessed on 18 June 2022)) ), which categorizes the compounds into six classes based on their toxic doses.…”

Preparation of pH‐Sensitive Molecularly Imprinted Polymer via Dual‐Monomer for Selective Solid‐Phase Extraction of Ribavirin from Human Urine and Pharmaceutical Samples

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