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Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

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Abstract

A lot of interest has been seen in computational methods that provide higher degree of accuracy and reliability, in structural determination and intermolecular interaction of different molecular systems. In the present work, atom accurate structure of β-cyclodextrin (β-CD) and midazolam (MDZ) was determined by a combination of NMR (2D-ROESY) and computational methods (MD) using quantitative approach, as developed and proved to be reliable by us previously. Further, we determined the structure of MDZ/β-CD inclusion complex by using molecular docking studies. Then, the structure obtained by molecular docking studies was compared with the previously developed method by quantitative approach. Parallel results were seen for the structure obtained by our method as well molecular docking approach. This validates the atom accuracy of the structures obtained by both MD and molecular docking.

Moreover, both the methods have advantages as well as disadvantages. The advantages of both the methods are that they are less time consuming and cheap. However, main disadvantage of MD is that final structure depends on initial frame and structure obtained from molecular docking depends on dimension of grid box and Cartesian coordinates. Therefore, both methods need to be performed several times to obtain atom accurate and reliable structures.

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Acknowledgments

Shah Imtiaz and Sughra Muzaffar are thankful to UGC for providing financial support. We are also thankful to Department of chemistry for providing basic facilities for research.

Contributor information

Shah Imtiaz, Email. Shahimtiaz3195@gmail.com

Syqa Banoo, Email shahimtiazphd@gmail.com

Sughra Muzaffar, Email. muzaffarsughra@gmail.com

Syed Mashhood Ali, Email. smashhoodali@gmail.com

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Authors and Affiliations

  1. Department of Chemistry, Aligarh Muslim University, Aligarh, 202002, India

    Shah Imtiaz, Sughra Muzaffar & Syed Mashhood Ali

  2. Institute of Applied sciences, Mangalayatan University, Beswan, Aligarh, 202146, India

    Syqa Banoo

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  1. Shah Imtiaz
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Contributions

Shah Imtiaz, Syed Mashhood Ali, and Syqa Banoo designed experiment, interpreted data, wrote manuscript. Sughra Muzaffar wrote manuscript, revised manuscript with minor changes. Syed Mashhood Ali approved the final manuscript.

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Correspondence to Shah Imtiaz.

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Imtiaz, S., Banoo, S., Muzaffar, S. et al. Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis. Struct Chem 32, 1505–1516 (2021). https://doi.org/10.1007/s11224-021-01727-9

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