title: Network pharmacology-based virtual screening of natural products from Clerodendrum species for identification of novel anti-cancer therapeutics.
abstract: Plant-derived natural products (NPs) play a vital role in the discovery of new drug molecules and these are used for development of novel therapeutic drugs for a specific disease target. Literature review suggests that natural products possess strong inhibitory efficacy against various types of cancer cells. Clerodendrum indicum and Clerodendrum serratum are reported to have anticancer activity; therefore a study was carried out to identify selective anticancer agents from these plants species. In this report, we employed a docking weighted network pharmacological approach to understand the multi-therapeutics potentiality of C. indicum and C. serratum against various types of cancer. A library of 53 natural products derived from these plants was compiled from the literature and three dimensional space analyses were performed in order to establish the drug-likeness of the NPs library. Further, an NPs-cancer network was built based on docking. We predicted five compounds, namely apigenin 7-glucoside, hispidulin, scutellarein-7-O-beta-d-glucuronate, acteoside and verbascoside, to be potential binding therapeutics for cancer target proteins. Apigenin 7-glucoside and hispidulin were found to have maximum binding interactions (relationship) with 17 cancer drug targets in terms of docking weighted network pharmacological analysis. Hence, we used an integrative approach obtained from network pharmacology for identifying combinatorial drug actions against the cancer targets. We believe that our present study may provide important clues for finding novel drug inhibitors for cancer.
authors.affiliation: Plant Genomic Laboratory, Medicinal Aromatic & Economic Plants (MAEP) Group, Biological Sciences & Technology Division (BSTD), CSIR-North East Institute of Science and Technology, Jorhat-785006, Assam, India. bsbhau@gmail.com bsbhau@neist.res.in.
authors.forename: Barbi
authors.initials: B
authors.lastname: Gogoi
authors.affiliation: DBT-BIF, Centre for Biotechnology and Bioinformatics, Dibrugarh University, Dibrugarh, Assam, India.
authors.forename: Dhrubajyoti
authors.initials: D
authors.lastname: Gogoi
authors.affiliation: Biotechnology Group, Biological Sciences & Technology Division (BSTD), CSIR-North East Institute of Science and Technology, Jorhat-785006, Assam, India.
authors.forename: Yumnam
authors.initials: Y
authors.lastname: Silla
authors.affiliation: DBT-BIF, Centre for Biotechnology and Bioinformatics, Dibrugarh University, Dibrugarh, Assam, India.
authors.forename: Bibhuti Bhushan
authors.initials: BB
authors.lastname: Kakoti
authors.affiliation: Plant Genomic Laboratory, Medicinal Aromatic & Economic Plants (MAEP) Group, Biological Sciences & Technology Division (BSTD), CSIR-North East Institute of Science and Technology, Jorhat-785006, Assam, India. bsbhau@gmail.com bsbhau@neist.res.in.
authors.forename: Brijmohan Singh
authors.identifier: http://orcid.org/0000-0002-2936-0152
authors.initials: BS
authors.lastname: Bhau
mesh_terms: D000972:Antineoplastic Agents, Phytogenic / Q000009:adverse effects / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology; D001665:Binding Sites; D001688:Biological Products / Q000009:adverse effects / Q000737:chemistry* / Q000493:pharmacokinetics / Q000494:pharmacology; D020134:Catalytic Domain; D032409:Clerodendrum / Q000737:chemistry*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D054852:Small Molecule Libraries
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D001688:Biological Products; D054852:Small Molecule Libraries