European Journal of Chemistry

Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies


Main Article Content

Monir Uzzaman
Amrin Ahsan
Mohammad Nasir Uddin


Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasms. It works through the GABAA receptors to promote sleep by inhibiting brainstem monoaminergic arousal pathways. It is safe and effective for short-term use, and arises some crucial side effects based on dose and physical condition. In this investigation, physicochemical properties, molecular docking, and ADMET properties have been studied. Density functional theory with B3LYP/6-311G+(d,p) level of theory was set for geometry optimization and elucidate their thermodynamic, orbital, dipole moment, and electrostatic potential properties. Molecular docking and interaction calculations have performed against human GABAA receptor protein (PDB ID: 4COF) to search the binding affinity and effective interactions of drugs with the receptor protein. ADMET prediction has performed to investigate their absorption, metabolism, and toxic properties. Thermochemical data suggest the thermal stability; the docking result predicts effecting bindings and ADMET calculation disclose non-carcinogenic and relatively harmless phenomena for oral administration of all drugs.

icon graph This Abstract was viewed 709 times | icon graph Article PDF downloaded 217 times

How to Cite
Uzzaman, M.; Ahsan, A.; Uddin, M. N. Comparative Assessment of Some Benzodiazepine Drugs Based on Density Functional Theory, Molecular Docking, and ADMET Studies. Eur. J. Chem. 2021, 12, 412-418.

Article Details

Crossref - Scopus - Google - European PMC

[1]. Olkkola, K. T.; Ahonen, J. Handb. Exp. Pharmacol. 2008, No. 182, 335-360.

[2]. Page, C. P.; Curtis, M.; Sutter, M. C.; Walker, M.; Hoffman, B. Integrated Pharmacology, 2nd ed.; Mosby: London, England, 2002.

[3]. Wafford, K. A. Curr. Opin. Pharmacol. 2005, 5 (1), 47-52.

[4]. Rudolph, U.; Knoflach, F. Nat. Rev. Drug Discov. 2011, 10 (9), 685-697.

[5]. Li, G.-D.; Chiara, D. C.; Sawyer, G. W.; Husain, S. S.; Olsen, R. W.; Cohen, J. B. J. Neurosci. 2006, 26 (45), 11599-11605.

[6]. Drummer, O. H.; Ranson, D. L. Am. J. Forensic Med. Pathol. 1996, 17 (4), 336-342.

[7]. Gleeson, M. P.; Gleeson, D. J. Chem. Inf. Model. 2009, 49 (3), 670-677.

[8]. Pence, H. E.; Williams, A. J. Chem. Educ. 2010, 87 (11), 1123-1124.

[9]. Frisch, M. J.; Trucks G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; A. J. Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc. , Gaussian 09, Revision A. 02, Wallingford CT, 2009.

[10]. Becke, A. D. Phys. Rev. A Gen. Phys. 1988, 38 (6), 3098-3100.

[11]. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B Condens. Matter 1988, 37 (2), 785-789.

[12]. Kruse, H.; Goerigk, L.; Grimme, S. J. Org. Chem. 2012, 77 (23), 10824-10834.

[13]. Azam, F.; Alabdullah, N. H.; Ehmedat, H. M.; Abulifa, A. R.; Taban, I.; Upadhyayula, S. J. Biomol. Struct. Dyn. 2018, 36 (8), 2099-2117.

[14]. Uzzaman, M.; Uddin, M. N. Daru 2019, 27 (1), 71-82.

[15]. Pearson, R. G. Inorganica Chim. Acta 1995, 240 (1-2), 93-98.

[16]. Pearson, R. G. Proc. Natl. Acad. Sci. U. S. A. 1986, 83 (22), 8440-8441.

[17]. Miller, P. S.; Aricescu, A. R. Nature 2014, 512 (7514), 270-275.

[18]. Uddin, M. N.; Uzzaman, M.; Das, S.; Al-Amin, M.; Haque Mijan, M. N. J. Taibah Univ. SCI 2020, 14 (1), 1134-1146.

[19]. Delano W. L. The PyMOL Molecular Graphics System. De-Lano Scientific, San Carlos, CA, USA, 2002.

[20]. Chemical Biology: Methods and Protocols, 2015th ed.; Hempel, J. E., Williams, C. H., Hong, C. C., Eds.; Springer: Totowa, NJ, 2015.

[21]. PathWave Advanced Design System (ADS), version 4.0, Accelrys, San Diego, USA, 2017.

[22]. Cheng, F.; Li, W.; Zhou, Y.; Shen, J.; Wu, Z.; Liu, G.; Lee, P. W.; Tang, Y. J. Chem. Inf. Model. 2012, 52 (11), 3099-3105.

[23]. Cohen, N.; Benson, S. W. Chem. Rev. 1993, 93 (7), 2419-2438.

[24]. Lien, E. J.; Guo, Z.-R.; Li, R.-L.; Su, C.-T. J. Pharm. Sci. 1982, 71 (6), 641-655.

[25]. Saravanan, S.; Balachandran, V. Spectrochim. Acta A Mol. Biomol. Spectrosc. 2014, 120, 351-364.

[26]. Matin, M. M.; Hasan, M. S.; Uzzaman, M.; Bhuiyan, M. M. H.; Kibria, S. M.; Hossain, M. E.; Roshid, M. H. O. J. Mol. Struct. 2020, 1222 (128821), 128821.

[27]. Boyd, D.; Lipkowitz, K. B. Reviews in Computational Chemistry. Vol. 2, Wiley-VCH, Inc. 1991, pp. 273. ISBN 1-56081-515-9.

[28]. The Practice of Medicinal Chemistry, 4th ed.; Wermuth, C. G., Aldous, D., Raboisson, P., Rognan, D., Eds.; Academic Press: San Diego, CA, 2015.

[29]. Bissantz, C.; Kuhn, B.; Stahl, M. J. Med. Chem. 2010, 53 (14), 5061-5084.

[30]. Hunter, C. A. Angew. Chem. Int. Ed Engl. 2004, 43 (40), 5310-5324.

[31]. Amin, M. L. Drug Target Insights 2013, 7, 27-34, DTI.S12519.

[32]. Sanguinetti, M. C.; Tristani-Firouzi, M. Nature 2006, 440 (7083), 463-469.

[33]. Uzzaman, M.; Junaid, M.; Uddin, M. N. SN Appl. Sci. 2020, 2 (5), 880.


Dimensions - Altmetric - scite_ - PlumX

Downloads and views


Download data is not yet available.


Metrics Loading ...
License Terms

License Terms


Copyright © 2024 by Authors. This work is published and licensed by Atlanta Publishing House LLC, Atlanta, GA, USA. The full terms of this license are available at and incorporate the Creative Commons Attribution-Non Commercial (CC BY NC) (International, v4.0) License ( By accessing the work, you hereby accept the Terms. This is an open access article distributed under the terms and conditions of the CC BY NC License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited without any further permission from Atlanta Publishing House LLC (European Journal of Chemistry). No use, distribution, or reproduction is permitted which does not comply with these terms. Permissions for commercial use of this work beyond the scope of the License ( are administered by Atlanta Publishing House LLC (European Journal of Chemistry).