Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach
A newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to und...
| Main Authors: | , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-01-01
|
| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715622004040 |
| _version_ | 1797799076937334784 |
|---|---|
| author | S. Bindhu Varsha Raj S. Nanjundaswamy M. Hemavathi S. Sandeep R.R. Arun Renganathan S.R. Kumaraswamy C.S. Karthik P. Mallu V. Ravishankar Rai |
| author_facet | S. Bindhu Varsha Raj S. Nanjundaswamy M. Hemavathi S. Sandeep R.R. Arun Renganathan S.R. Kumaraswamy C.S. Karthik P. Mallu V. Ravishankar Rai |
| author_sort | S. Bindhu |
| collection | DOAJ |
| description | A newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to understand the stable conformer (1Z2E) of the structure and their interaction with the protein. The docking studies of the synthesized compound were carried out to determine the interaction with the receptor protein Dihydropteroate synthase protein (PDB ID: 3TZF) which showed very good interactions with various amino acid residues like HIS203, LEU194, LEU40, and so on. Molecular dynamic simulation of the title compound was made to understand the stability of the docked complex. The MM-GBSA calculations verify that the stable conformer (1Z2E) efficiently binds to selected protein to form a stable protein–ligand complex. The in-silico results revealed that in the future PTP can be used for further development, to treat the antibacterial infection. |
| first_indexed | 2024-03-13T04:13:30Z |
| format | Article |
| id | doaj.art-6185e38d20f5482fa4ab3c1543378262 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-13T04:13:30Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-6185e38d20f5482fa4ab3c15433782622023-06-21T06:51:36ZengElsevierResults in Chemistry2211-71562023-01-015100685Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approachS. Bindhu0Varsha Raj1S. Nanjundaswamy2M. Hemavathi3S. Sandeep4R.R. Arun Renganathan5S.R. Kumaraswamy6C.S. Karthik7P. Mallu8V. Ravishankar Rai9Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, IndiaDepartment of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, IndiaDepartment of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, IndiaDepartment of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, IndiaDepartment of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, IndiaDepartment of Studies in Microbiology, University of Mysore, Manasagangotri, Mysuru 570006, Karnataka, IndiaDepartment of Physics, Maharani’s College, Mysuru 570 005, Karnataka, IndiaDepartment of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India; Corresponding authors.Department of Chemistry, SJCE, JSS Science and Technology University, Mysuru, Karnataka 570006, India; Corresponding authors.Department of Studies in Microbiology, University of Mysore, Manasagangotri, Mysuru 570006, Karnataka, IndiaA newly synthesized compound, 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) is analyzed in detail for structural clarification by mass spectroscopy & FT-IR along with theoretical quantum chemical computations. The conformers of the structure were optimized through DFT to understand the stable conformer (1Z2E) of the structure and their interaction with the protein. The docking studies of the synthesized compound were carried out to determine the interaction with the receptor protein Dihydropteroate synthase protein (PDB ID: 3TZF) which showed very good interactions with various amino acid residues like HIS203, LEU194, LEU40, and so on. Molecular dynamic simulation of the title compound was made to understand the stability of the docked complex. The MM-GBSA calculations verify that the stable conformer (1Z2E) efficiently binds to selected protein to form a stable protein–ligand complex. The in-silico results revealed that in the future PTP can be used for further development, to treat the antibacterial infection.http://www.sciencedirect.com/science/article/pii/S2211715622004040IminesDFTMolecular dockingMolecular dynamic simulationConformation |
| spellingShingle | S. Bindhu Varsha Raj S. Nanjundaswamy M. Hemavathi S. Sandeep R.R. Arun Renganathan S.R. Kumaraswamy C.S. Karthik P. Mallu V. Ravishankar Rai Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach Results in Chemistry Imines DFT Molecular docking Molecular dynamic simulation Conformation |
| title | Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach |
| title_full | Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach |
| title_fullStr | Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach |
| title_full_unstemmed | Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach |
| title_short | Insight into the conformational analysis of 3-phenyl-N-(3-(trimethoxysilyl) propyl)prop-2-en-1-imine (PTP) as a biocidal candidate: In-silico and quantum computational approach |
| title_sort | insight into the conformational analysis of 3 phenyl n 3 trimethoxysilyl propyl prop 2 en 1 imine ptp as a biocidal candidate in silico and quantum computational approach |
| topic | Imines DFT Molecular docking Molecular dynamic simulation Conformation |
| url | http://www.sciencedirect.com/science/article/pii/S2211715622004040 |
| work_keys_str_mv | AT sbindhu insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT varsharaj insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT snanjundaswamy insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT mhemavathi insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT ssandeep insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT rrarunrenganathan insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT srkumaraswamy insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT cskarthik insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT pmallu insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach AT vravishankarrai insightintotheconformationalanalysisof3phenyln3trimethoxysilylpropylprop2en1imineptpasabiocidalcandidateinsilicoandquantumcomputationalapproach |