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Searching pharmacophore, virtual screening and molecular docking of natural product compounds as CDK2 inhibitor on cancer
Hamzah N.a, Dhuha N.S.a, Nuramaliaa, Tjahjono D.H.b
a Alauddin Islamic State University, Samata-Gowa, Indonesia
b Pharmacochemistry Scientific Groups, School of Pharmacy, Bandung Institute of Technology, Bandung, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2015, Journal of Chemical and Pharmaceutical Research. All rights reserved.CDKs are often overactive in human cancer owing to various genetic and epigenetic events that affect their regulatory pathways. The overall effect is loss of checkpoint integrity, resulting in uncontrolled proliferation. Therefore, selective inhibition of CDKs may limit the progression of a tumour cell through the cell cycle and facilitate the induction of apoptotic pathways. The purposes of the present research are to find pharmacophore features of compounds that responsible for activity and selectivity of CDK2, also to select compounds from virtual screening. The procedure begins with the modelling and ab initio geometry optimization of the molecular structure by HyperChem 8.0. pharmacophore feature determination and virtual screening are done by using MOE 2009. From the research, the result showed thatamino acids which play an important role in the interaction with the ligand on the pharmacophore query is Leu83, Glu81,Lys89 and His84, while virtual screening results using 150,000 natural product compounds of zinc database shows that there are 17 of natural compounds hits with pharmacophore querythen molecular docking is done using by pharmacophore method which result to 5 compoundsand these compounds were predicted to have activity as CDK2 inhibitor.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Apoptotic pathways,Cancer,CDK2,Geometry optimization,Pharmacophores,Regulatory pathway,Selective inhibition,Virtual Screening[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Cancer,CDK2,Pharmacophore,Virtual screening[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]