Molecular Dynamics, Prediction of Toxicity, and Interaction of the Active Compound Caesalpinia sappan on Essential Lipids Klebsiella pneumoniae

DOI

10.2991/ahsr.k.211105.044How to use a DOI?

Keywords

Pneumonia; Klebsiella pneumoniae; Caesalpinia sappan; computational methods

Abstract

Pneumonia is the highest cause of death in the world. The presence of COVID-19 can worsen the patient’s condition. One of the causes of pneumonia is Klebsiella pneumoniae. These bacteria can be resistant to antibiotics. In this case, an alternative treatment is needed. Caesalpinia sappan, based on pre-clinical trials, has an activity to be used as an antimicrobial. The activity predictions, molecular docking, and molecular dynamics simulations were performed using computational methods. The log P values were found in the range of 0.86-2.26. The molecular weights were in the range of 272.25-344.36 g/mol. All active compounds qualify with the Lipinski rule of 5. The lowest binding affinity value is -9.8 (kcal/mol), suggesting it can bind more strongly to the lipid from Klebsiella pneumoniae. Structure alert was obtained, namely catechol and aldehyde. The results of molecular dynamics of compound 7 in Klebsiella pneumonia protein got an eigenvalue of 5.186e-05. The active compound from Caesalpinia sappan is predicted to develop as a lipid inhibitor from Klebsiella pneumoniae. It has interaction such as Compound 7 has one hydrogen bond in the amino acid Trp46, one <-cation in Arg80, and one <-Sulfur bond in Met156.

Copyright

© 2021 The Authors. Published by Atlantis Press International B.V.

Open Access

This is an open access article under the CC BY-NC license.

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TY  - CONF
AU  - Purnawan Pontana Putra
AU  - Fithriani Armin
AU  - Nola Florida
AU  - Gio Vanny Yusuf
AU  - Netty Suharti
PY  - 2021
DA  - 2021/11/17
TI  - Molecular Dynamics, Prediction of Toxicity, and Interaction of the Active Compound Caesalpinia sappan on Essential Lipids Klebsiella pneumoniae
BT  - Proceedings of the 2nd International Conference on Contemporary Science and Clinical Pharmacy 2021 (ICCSCP 2021)
PB  - Atlantis Press
SP  - 302
EP  - 309
SN  - 2468-5739
UR  - https://doi.org/10.2991/ahsr.k.211105.044
DO  - 10.2991/ahsr.k.211105.044
ID  - Putra2021
ER  -