Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An <i>in Silico</i> Approach

Kayapan Satya Dharshan

doi:doi:10.11648/j.cbb.20180602.12

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Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach

Kayapan Satya Dharshan

Published in Computational Biology and Bioinformatics (Volume 6, Issue 2)

Received: 1 October 2018 Accepted: 19 November 2018 Published: 18 December 2018

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Abstract

Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.

Published in	Computational Biology and Bioinformatics (Volume 6, Issue 2)
DOI	10.11648/j.cbb.20180602.12
Page(s)	36-51
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Dalethyne, Docking, In Silico, Wound Healing, Inflammation

References

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APA Style

Kayapan Satya Dharshan. (2018). Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Computational Biology and Bioinformatics, 6(2), 36-51. https://doi.org/10.11648/j.cbb.20180602.12

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ACS Style

Kayapan Satya Dharshan. Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Comput. Biol. Bioinform. 2018, 6(2), 36-51. doi: 10.11648/j.cbb.20180602.12

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AMA Style

Kayapan Satya Dharshan. Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Comput Biol Bioinform. 2018;6(2):36-51. doi: 10.11648/j.cbb.20180602.12

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@article{10.11648/j.cbb.20180602.12,
  author = {Kayapan Satya Dharshan},
  title = {Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach},
  journal = {Computational Biology and Bioinformatics},
  volume = {6},
  number = {2},
  pages = {36-51},
  doi = {10.11648/j.cbb.20180602.12},
  url = {https://doi.org/10.11648/j.cbb.20180602.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.cbb.20180602.12},
  abstract = {Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.},
 year = {2018}
}

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TY  - JOUR
T1  - Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach
AU  - Kayapan Satya Dharshan
Y1  - 2018/12/18
PY  - 2018
N1  - https://doi.org/10.11648/j.cbb.20180602.12
DO  - 10.11648/j.cbb.20180602.12
T2  - Computational Biology and Bioinformatics
JF  - Computational Biology and Bioinformatics
JO  - Computational Biology and Bioinformatics
SP  - 36
EP  - 51
PB  - Science Publishing Group
SN  - 2330-8281
UR  - https://doi.org/10.11648/j.cbb.20180602.12
AB  - Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.
VL  - 6
IS  - 2
ER  -

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Author Information

Kayapan Satya Dharshan

Department of Wound Care, PT Dermozone Pratama Indonesia, Jakarta, Indonesia

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Plain Text BibTeX RIS

APA Style

Kayapan Satya Dharshan. (2018). Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Computational Biology and Bioinformatics, 6(2), 36-51. https://doi.org/10.11648/j.cbb.20180602.12

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ACS Style

Kayapan Satya Dharshan. Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Comput. Biol. Bioinform. 2018, 6(2), 36-51. doi: 10.11648/j.cbb.20180602.12

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AMA Style

Kayapan Satya Dharshan. Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach. Comput Biol Bioinform. 2018;6(2):36-51. doi: 10.11648/j.cbb.20180602.12

Copy | Download

@article{10.11648/j.cbb.20180602.12,
  author = {Kayapan Satya Dharshan},
  title = {Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach},
  journal = {Computational Biology and Bioinformatics},
  volume = {6},
  number = {2},
  pages = {36-51},
  doi = {10.11648/j.cbb.20180602.12},
  url = {https://doi.org/10.11648/j.cbb.20180602.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.cbb.20180602.12},
  abstract = {Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.},
 year = {2018}
}

Copy | Download

TY  - JOUR
T1  - Docking Studies for Assessment of Wound Healing Potential of Dalethyne Derivatives: An in Silico Approach
AU  - Kayapan Satya Dharshan
Y1  - 2018/12/18
PY  - 2018
N1  - https://doi.org/10.11648/j.cbb.20180602.12
DO  - 10.11648/j.cbb.20180602.12
T2  - Computational Biology and Bioinformatics
JF  - Computational Biology and Bioinformatics
JO  - Computational Biology and Bioinformatics
SP  - 36
EP  - 51
PB  - Science Publishing Group
SN  - 2330-8281
UR  - https://doi.org/10.11648/j.cbb.20180602.12
AB  - Background: A cascade of enzymes acting in union is involved in the natural wound healing pharmacology of humans making the process a lengthy one. This in turns necessitates new synthetic molecules effective in accelerating the wound healing process. Objective: The present work deals with synthetic molecules aimed at healing wounds targeting the essential enzymes involved in the wound healing process. Method: A series of in house synthesized dalethyne derivatives have been studied in the present work based on their ability to interact with the requisite proteins using docking methodology and degree of interactions of the molecules with each of the proteins have been determined based on their binding energy values. Subsequently, the inhibitory concentrations of the molecules were also predicted based of docking statistics. The validation of the procedure was performed based on the docking interactions of the native ligand. Results: The dalethyne derivatives showed effective interactions with the amino acid residues present in the active site of some of the essential proteins involved in the wound healing process accounting for the conducive effects of these molecules in the wound healing process. Conclusion: The present work thus provides a meaningful insight as to the structural requirements of the dalethyne derivatives that would facilitate their interaction with the receptors involved in the wound healing process such that the molecules can be efficiently formulated into a pharmaceutical dosage form.
VL  - 6
IS  - 2
ER  -

Copy | Download