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INTERNATIONAL JOURNAL OF SCIENTIFIC DEVELOPMENT AND RESEARCH International Peer Reviewed & Refereed Journals, Open Access Journal ISSN Approved Journal No: 2455-2631 | Impact factor: 8.15 | ESTD Year: 2016 open access , Peer-reviewed, and Refereed Journals, Impact factor 8.15 |
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| Paper Title: | AN IN SILICO MOLECULAR DOCKING AND ADMET ANALYSIS OF NATURALLY DERIVED ANTI-CANCER HERBAL BIOACTIVE COMPOUND FOR THE TREATMENT OF CANCER |
| Authors Name: | Sonam Pal , Rohit kumar , Subhash yadav, Roobi patel , Sameer khan, Sandeep yadav , Dr Jagdish rathi, Rahul Sharma |
| Unique Id: | IJSDR2304399 |
| Published In: | Volume 8 Issue 4, April-2023 |
| Abstract: | There is a continuous research need to develop new, effective, and affordable anticancer phytopharmaceutical drugs. Plant-derived medicine is a valuable and alternative approach to finding a novel antitumor agent. Our research aims to identify the anticancer compound from the plant source using a bioinformatics approach (molecular docking). The database was used from different sources such as Scopus, Pub Med, goggle scholar, etc. Molecular docking studies were done through InstaDock software and ADME was investigated using the Swiss ADMET model. On the basis of our outcomes molecular docking demonstrated the selected herbal bioactive molecules have a better binding affinity with cyclin-dependent kinase 2 (CDK2). Furthermore, all the selected compounds satisfy the ADME characteristics and have no violence of Lipinski's rule of five. A total of 2 compounds were chosen for further research as per our findings. This research will aid in this search for new cyclin dependent kinase 2 inhibitor alternatives. Our study suggests that the resultant compound from plant sources may be useful for cancer treatment after successful and effective investigation using In-vitro and In-vivo studies. |
| Keywords: | ADMET Molecular docking studies, anti cancer drug, ligand preparations, cyclin dependend kinase 2 PDB, virtual screening |
| Cite Article: | "AN IN SILICO MOLECULAR DOCKING AND ADMET ANALYSIS OF NATURALLY DERIVED ANTI-CANCER HERBAL BIOACTIVE COMPOUND FOR THE TREATMENT OF CANCER", International Journal of Science & Engineering Development Research (www.ijsdr.org), ISSN:2455-2631, Vol.8, Issue 4, page no.2586 - 2591, April-2023, Available :http://www.ijsdr.org/papers/IJSDR2304399.pdf |
| Downloads: | 000337212 |
| Publication Details: | Published Paper ID: IJSDR2304399 Registration ID:205437 Published In: Volume 8 Issue 4, April-2023 DOI (Digital Object Identifier): Page No: 2586 - 2591 Publisher: IJSDR | www.ijsdr.org ISSN Number: 2455-2631 |
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