Author(s): I.E. Otuokere, F. J. Amaku

Email(s): ifeanyiotuokere@gmail.com

DOI: 10.5958/2349-2988.2015.00030.3:   

Address: I.E. Otuokere and F. J. Amaku
Department of Chemistry, Michael Okpara University of Agriculture, Umudike, Nigeria
*Corresponding Author

Published In:   Volume - 7,      Issue - 4,     Year - 2015


ABSTRACT:
Vorinostat ,(N-hydroxy-N-phenyloctanediamide) is in a class of medications called histone deacetylase (HDAC) inhibitors. It is a good chemotherapeutic agent for treating cutaneous T-cell lymphoma (CTCL, a type of cancer) in patients whose disease has not improved, has gotten worse, or has come back after taking other medications. Conformational analysis and geometry optimization of vorinostat was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. Molecular mechanics calculations were based on specific interactions within the molecule. These interactions included stretching or compressing of bond beyond their equilibrium lengths and angles, torsional effects of twisting about single bonds, the Vander Waals attractions or repulsions of atoms that came close together, and the electrostatic interactions between partial charges in vorinostat due to polar bonds. The steric energy for vorinostat was calculated to be 0.030859 a.u. (19.364457 kcal/mol). It was concluded that the lowest energy and most stable conformation of vorinostat was 19.36445736 kcal/mol). The most energetically favourable conformation of vorinostat was found to have a heat of formation of 115441.244100 kcal/mol. The self-consistent field (SCF) energy was calculated by geometry convergence function using RHF/AM1 method in ArgusLab software. The most feasible position for vorinostat to act as histone deacetylase (HDAC) inhibitor was found to be -116.682947 au (-73219.720900 kcal/mol).


Cite this article:
I.E. Otuokere ,F. J. Amaku. Computer-Aided Molecular Design of a Histone Deacetylase (HDAC) Inhibitor, N-Hydroxy-N-Phenyloctanediamide (Vorinostat). Research J. Science and Tech. 7(4):Oct. – Dec. 2015; Page 212-216. doi: 10.5958/2349-2988.2015.00030.3:


Recomonded Articles:

Author(s): Ravi Kumar, Swati Patil, MB Patil, Mahesh S Paschapur, Sachin R Patil

DOI:         Access: Open Access Read More

Author(s): Anagha Bhaskaran, K. Pramod, K.C. Ajithkumar , U.S. Jijith

DOI: 10.5958/2349-2988.2016.00023.1         Access: Closed Access Read More

Author(s): Leena Sahu, Amit Roy, Trilochan Satapathy

DOI:         Access: Open Access Read More

Author(s): Yashoda Kambar, Asha M.M., Chaithra M., Prashith Kekuda T.R.

DOI:         Access: Open Access Read More

Author(s): Namrta Choudhary, M.B. Siddiqui , Shazia, K.M. Abdul Raoof

DOI:         Access: Open Access Read More

Author(s): Nachiket S Dighe, Shashikant R Pattan, Deepak S Musmade, Abhijeet N Merekar, Manisha S Kedar, Deepak K Thakur, Pratik V Patel

DOI:         Access: Open Access Read More

Author(s): NKD Devi, K Sujitha, BR Madhavi, BS Mrudula, MN Janaki, V Sri Ramya

DOI:         Access: Open Access Read More

Author(s): K. Ravikumar , Suneetha.V, J. Thanislass

DOI:         Access: Open Access Read More

Author(s): Sachin Aglawe, Amol Gayke, Prasad Murade, Prashant Swami, Pramod Game, Pratik Kadam, Shubham Kanawade, Yogesh Garud

DOI: 10.5958/2349-2988.2019.00040.8         Access: Closed Access Read More

Author(s): Ravi Natvarlal Patel, Urviben Yashodharbhai Patel , Dhrubo Jyoti Sen

DOI:         Access: Open Access Read More

Author(s): Anand Murti Mishra, Praveen Kumar Shrivastav

DOI:         Access: Open Access Read More

Author(s): Kishu Tripathi, T. Siva Kumar

DOI:         Access: Open Access Read More

Author(s): B. Edwin Jose, P. Muralidharan

DOI: 10.5958/2349-2988.2019.00017.2         Access: Closed Access Read More

Author(s): Parimal M. Prajapati, Yatri R. Shah, Dhrubo Jyoti Sen

DOI:         Access: Open Access Read More

Author(s): Valli.G., MareeswariP., RamuK., Thanga Thirupathi A.

DOI:         Access: Open Access Read More

Research Journal of Science and Technology (RJST) is an international, peer-reviewed journal, devoted to science and technology...... Read more >>>

RNI: Not Available                     
DOI: 10.5958/2349-2988 


Recent Articles




Tags