Structure-Based Studies of 2-Bezylidine-Benzofuran-3-One Class of Compounds as the Cyclin Dependent Kinases (CDKs) Inhibitor

Sunil H. Ganatra; Shilpa A. Gurjar

Asian Journal of Research in Chemistry

ISSN

0974-4150 (Online)
0974-4169 (Print)

Submit Article

Structure-Based Studies of 2-Bezylidine-Benzofuran-3-One Class of Compounds as the Cyclin Dependent Kinases (CDKs) Inhibitor

Author(s): Sunil H. Ganatra, Shilpa A. Gurjar

Email(s): sunilganatra@gmail.com

DOI: Not Available

Address: Sunil H. Ganatra* and. Shilpa A. Gurjar
Department of Chemistry, Institute of Science, R. T. Road, Civil Lines, Nagpur-440001, M.S., India.
*Corresponding Author

Published In: Volume - 5, Issue - 6, Year - 2012

View HTML

View PDF

ABSTRACT:
Structured based molecule design is utilized to identify potent inhibitors of a Kinase family that collectively functions as key regulators of cell cycle. Our approach uses virtual molecular screening methods to indentify and refine chemical entities that act as inhibitors and increase the success rate of discovering potent and selective molecules that can be future drugs to incurable diseases like Cancer. The active pockets of the CDK’s are unique in terms of size, shape and amino acid composition. Benzofuranone based series of molecules designed virtually and docked to CDK4 mimic CDK2 crystal structure having PDB reference number 1GII. Using flexible ligand – rigid enzyme docking techniques, the binding energy values (?G kcal/mol) of various conformations of 2-Benzylidene-benzofuran-3-one based molecules are evaluated. The best-selected conformations and their binding energies values along with cluster results are explained in detail. From these initial studies and through iterative rational drug design process, more potent, selective, and most importantly, chemically unique Substituted 2-Benzylidines-Benzofuran-3-one based compounds have been identified as an effective CDK inhibitors.

Keywords:

Cite this article:
Sunil H. Ganatra, Shilpa A. Gurjar. Structure-Based Studies of 2-Bezylidine-Benzofuran-3-One Class of Compounds as the Cyclin Dependent Kinases (CDKs) Inhibitor. Asian J. Research Chem. 5(6): June, 2012; Page 712-717.

Recomonded Articles:

Antibacterial Screening of Clerodendrum infortunatum leaves: Experimental and Molecular docking studies

Author(s): Sindhu. T. J, Akhilesh K. J, Anju. Jose, Binsiya K. P, Blessy Thomas, Elizabeth Wilson

DOI: 10.5958/0974-4150.2020.00026.7 Access: Closed Access Read More

Molecular docking studies and ADMET Predictions of Pyrimidine Coumarin Scaffolds as Potential IDO Inhibitors

Author(s): Radhika Chelamalla, Ajitha Makula

DOI: 10.5958/0974-4150.2017.00056.6 Access: Open Access Read More

Novel Curcumin Derivatives: Targeted for Anti-Inflammatory Activity

Author(s): Sabale Prafulla, Potey Lata, Rahangdale Priya, Sabale Vidya

DOI: 10.5958/0974-4150.2019.00011.7 Access: Open Access Read More

Bioreceptor Platform: A Macromolecular Bed for Drug Design

Author(s): Sandip N. Badeliya, Dhrubo Jyoti Sen

DOI: Access: Open Access Read More

Normal Mode Analysis, Electronic Parameters and molecular docking study of 3, 5, 4’-Trihydroxy-6, 7-Dimethoxy-Flavone (Eupalitin) using First Principle

Author(s): Tanveer Hasan, Raza Murad Ghalib, Sayed Hasan Mehdi, P. K. Singh, S. S. R. Baqri

DOI: 10.5958/0974-4150.2017.00132.8 Access: Open Access Read More

Urea and Thiourea Derivatives of Dipeptides Conjugated Piperazine Analogue as A New Class of AGE’s Inhibitors: Synthesis and Molecular Docking Studies

Author(s): D. M. Suyoga Vardhan, H. K. Kumara, H. Pavan Kumar, D. Channe Gowda

DOI: 10.5958/0974-4150.2017.00075.X Access: Open Access Read More

Investigation on the Binding Interaction Between Clomipramine and Doxepin with LeuT by Molecular Docking Analysis

Author(s): M. Govindammal, M. Prasath, B. Sathya, M. Selvapandiyan

DOI: 10.5958/0974-4150.2017.00079.7 Access: Open Access Read More

Molecular docking studies of isolated compounds from Cassia fistula on HMG-COA reductase

Author(s): N V L Suvarchala Reddy V, Sneha J Anarthe, Ganga Raju M, Akhila M, Pooja Raj G.B.

DOI: 10.5958/0974-4150.2019.00020.8 Access: Open Access Read More

Co(II), Ni(II) and Cu(II) complexes of new Mannich base of of N'-(1H-benzimidazol-1-ylmethyl) Pyridine-4-Carbohydrazide: Spectral, XRD, Molecular Docking, Antioxidant and Antimicrobial Studies

Author(s): Manjuraj T, G Krishnamurthy, Yadav D. Bodke, H.S. Bhojya Naik, Mohammed Shafeeulla

DOI: 10.5958/0974-4150.2017.00076.1 Access: Open Access Read More

Design, molecular docking studies of oxaprozin linked to 4-thiazolidinone derivatives as a potent anticancer, analgesic and antiinflammatory agents

Author(s): Kishore Kumar Valluri, Tejeswara Rao Allaka, I V Kasi Viswanath, Nagaraju PVVS

DOI: 10.5958/0974-4150.2018.00111.6 Access: Open Access Read More

Molecular Docking Studies and in-vitro Acetylcholinesterase Inhibition by Terpenoids and Flavonoids.

Author(s): Karthik Dhananjayan, Arunachalam Sumathy, Sivanandy Palanisamy

DOI: Access: Open Access Read More

Square Planar Cobalt(II) complexes of chloro-substituted hydroxy-imino ligands containing sulphur

Author(s): Dilip C. Sawant, R.G. Deshmukh

DOI: 10.5958/0974-4150.2018.00056.1 Access: Open Access Read More

Synthesis and type- II anti-diabetic activity of Pyrrolidine-2-carbonitrile derived Ligands in SHR-STZ Animal model

Author(s): Babaso V. Udugade, Shivaji P. Gawade

DOI: 10.5958/0974-4150.2018.00033.0 Access: Open Access Read More

Docking Analysis of Potent Inhibitors of β-Ketoacyl-Acyl Carrier Protein Synthase III as Potential Antimicrobial Agents

Author(s): C. Buvana, M. Sukumar, Sijamol, Udhyakumri, Hannath

DOI: Access: Open Access Read More

Microwave assisted facile synthesis of 5-Aryl-5, 6-dihydro-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(4H)-ones and docking for anti-inflammatory activity

Author(s): Siddhartha Marupati, Laxminarayana Eppakayala, Ramesh Malothu, Ramchander Merugu, Venkat Reddy Pendyala

DOI: 10.5958/0974-4150.2017.00099.2 Access: Open Access Read More

Synthesis and Molecular docking for Anti-Inflammatory and Anti Mitotic activities of (S)-(2-Methyl-4-(1-Phenyl-1h-Thieno/Furan [3, 2-C] Pyrazol-3-yl) Piperazin-1-yl)(Pyridin-2-yl) Methanone

Author(s): Ramu Surakanti, LaxminarayanaEppakayala, Ramchander Merugu, Venkat Reddy Pendyala

DOI: 10.5958/0974-4150.2017.00097.9 Access: Open Access Read More

In-Silico Inhibition Studies of Phenothiazine Based Compounds on Quinolinic Acid Phosphoribosyltransferase (1QPQ) Enzyme as A Potent Anti-Tuberculosis Agent.

Author(s): Manojkumar R. Patle, S. H. Ganatra

DOI: Access: Open Access Read More

Asian Journal of Research in Chemistry (AJRC) is an international, peer-reviewed journal devoted to pure and applied chemistry..... Read more >>>

RNI: Not Available
DOI: 10.5958/0974-4150

Quick Links

Latest Issues

December 2020 (17)

October 2020 (15)

August 2020 (12)

June 2020 (16)

April 2020 (15)

February 2020 (15)

November 2019 (17)

October 2019 (8)

Asian Journal of Research in Chemistry

Structure-Based Studies of 2-Bezylidine-Benzofuran-3-One Class of Compounds as the Cyclin Dependent Kinases (CDKs) Inhibitor

Recomonded Articles:

Antibacterial Screening of Clerodendrum infortunatum leaves: Experimental and Molecular docking studies

Molecular docking studies and ADMET Predictions of Pyrimidine Coumarin Scaffolds as Potential IDO Inhibitors

Novel Curcumin Derivatives: Targeted for Anti-Inflammatory Activity

Bioreceptor Platform: A Macromolecular Bed for Drug Design

Normal Mode Analysis, Electronic Parameters and molecular docking study of 3, 5, 4’-Trihydroxy-6, 7-Dimethoxy-Flavone (Eupalitin) using First Principle

Urea and Thiourea Derivatives of Dipeptides Conjugated Piperazine Analogue as A New Class of AGE’s Inhibitors: Synthesis and Molecular Docking Studies

Investigation on the Binding Interaction Between Clomipramine and Doxepin with LeuT by Molecular Docking Analysis

Molecular docking studies of isolated compounds from Cassia fistula on HMG-COA reductase

Co(II), Ni(II) and Cu(II) complexes of new Mannich base of of N'-(1H-benzimidazol-1-ylmethyl) Pyridine-4-Carbohydrazide: Spectral, XRD, Molecular Docking, Antioxidant and Antimicrobial Studies

Design, molecular docking studies of oxaprozin linked to 4-thiazolidinone derivatives as a potent anticancer, analgesic and antiinflammatory agents

Molecular Docking Studies and in-vitro Acetylcholinesterase Inhibition by Terpenoids and Flavonoids.

Square Planar Cobalt(II) complexes of chloro-substituted hydroxy-imino ligands containing sulphur

Synthesis and type- II anti-diabetic activity of Pyrrolidine-2-carbonitrile derived Ligands in SHR-STZ Animal model

Docking Analysis of Potent Inhibitors of β-Ketoacyl-Acyl Carrier Protein Synthase III as Potential Antimicrobial Agents

Microwave assisted facile synthesis of 5-Aryl-5, 6-dihydro-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(4H)-ones and docking for anti-inflammatory activity

Synthesis and Molecular docking for Anti-Inflammatory and Anti Mitotic activities of (S)-(2-Methyl-4-(1-Phenyl-1h-Thieno/Furan [3, 2-C] Pyrazol-3-yl) Piperazin-1-yl)(Pyridin-2-yl) Methanone

In-Silico Inhibition Studies of Phenothiazine Based Compounds on Quinolinic Acid Phosphoribosyltransferase (1QPQ) Enzyme as A Potent Anti-Tuberculosis Agent.

Target Oriented Selective Synthesis of Antibacterial Active Tyrosinase Enzyme Inhibitor Coumarin Core Derivatives

Computer Aided Docking Studies on Antiviral Drugs for Bird Flu

Synthesis, Characterisation, Biological and Molecular Docking Studies of Aconitic Acid Based Co-Polyester

Quick Links

Latest Issues

Popular Articles

Recent Articles

Tags

Today: 369

Yesterday: 466

Total: 527461