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Halogenated Secondary Metabolites from Higher Plants: Potent Drug Candidates for Chikungunya Using in silico Approaches

Sushil Kumar

Sushil Kumar

Department of Botany, Shaheed Mangal Pandey Government Girls Post Graduate CollegeMeerut, India
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Kumar, Sushil
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Nidhi Joshi

Nidhi Joshi

Department of the Pharmacology University of Minnesota Twin City MinneapolisMinnesota, USA
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Joshi, Nidhi
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Gourav Choudhir

Gourav Choudhir

Department of Botany, Chaudhary Charan Singh UniversityMeerut, India
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Choudhir, Gourav
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Sakshi Sharma

Sakshi Sharma

Department of Botany, Shaheed Mangal Pandey Government Girls Post Graduate CollegeMeerut, India
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Sharma, Sakshi
, 
Abhay Tiwari

Abhay Tiwari

Department of Biotechnology, School of Engineering and Technology (SET), Sharda UniversityGreater Noida, India
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Tiwari, Abhay
, 
Sulaiman Ali Alharbi

Sulaiman Ali Alharbi

Department of Botany and Microbiology, College of Science, King Saud UniversityRiyadh, Saudi Arabia
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Alharbi, Sulaiman Ali
, 
Saleh Alfarraj

Saleh Alfarraj

Zoology Department, College of Science, King Saud UniversityRiyadh, Saudi Arabia
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Alfarraj, Saleh
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Mohammad Javed Ansari

Mohammad Javed Ansari

Hindu College Moradabad (MahatmaJyotiba Phule Rohilkhand University Bareilly)Moradabad, India
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Ansari, Mohammad Javed
  
Jun 20, 2024
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Article Category: Original Paper
Published Online: Jun 20, 2024
Page range: 207 - 215
Received: Feb 21, 2024
Accepted: May 03, 2024
DOI: https://doi.org/10.33073/pjm-2024-020
Keywords
© 2024 Sushil Kumar et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
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Fig. 1.

2D interaction diagram of pipoxide chlorohydrin-nsP2pro complex.
2D interaction diagram of pipoxide chlorohydrin-nsP2pro complex.

Fig. 2.

The root mean square deviation (RMSD) profile A) ns2Pro backbone, B) pipoxide chlorohydrin-nsP2pro complex, C) pipoxide chlorohydrin during the simulation length.
The root mean square deviation (RMSD) profile A) ns2Pro backbone, B) pipoxide chlorohydrin-nsP2pro complex, C) pipoxide chlorohydrin during the simulation length.

Fig. 3.

Comparison of the root mean square fluctuation (RMSF) profiles of control and pipoxide chlorohydrin-nsP2pro complex.
Comparison of the root mean square fluctuation (RMSF) profiles of control and pipoxide chlorohydrin-nsP2pro complex.

Fig. 4.

Radius of gyration comparison between control and pipoxide chlorohydrin-nsP2pro complex.
Radius of gyration comparison between control and pipoxide chlorohydrin-nsP2pro complex.

Fig. 5.

Solvent accessible surface area profile of control and pipoxide chlorohydrin-nsP2pro complex.
Solvent accessible surface area profile of control and pipoxide chlorohydrin-nsP2pro complex.

Fig. 6.

Number and distribution of hydrogen bonds between pipoxide chlorohydrin and nsPro2pro; A) hydrogen bond number, B) hydrogen bond distribution.
Number and distribution of hydrogen bonds between pipoxide chlorohydrin and nsPro2pro; A) hydrogen bond number, B) hydrogen bond distribution.

The Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) computed energy components_

Energy components Values (kJ/mol)
van der Waals energy −238.144 ± 15.134
Electrostatic energy −17.868 ± 5.685
Polar solvation energy 65.878 ± 10.659
SASA energy −17.349 ± 1.177
Binding energy −207.483 ± 15.414

Average MD simulation parameters_

Parameter Control Pipoxide chlorohydrin
Backbone RMSD 0.38566 ± 0.04087 0.33465 ± 0.01483
Ligand RMSD 0.6465 ± 0.10423
Complex RMSD 0.33977 ± 0.01469
RMSF 0.15901 ± 0.06542 0.122 ± 0.04224
Radius of gyration 1.98671 ± 0.01127 1.98117 ± 0.01406
SASA 142.80578 ± 3.86427 144.61529 ± 3.2153
Language:
English
Publication timeframe:
4 times per year
Journal Subjects:
Life Sciences, Microbiology and Virology
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