Understanding the solvation dynamics of metformin in water using theoretical tools

Prathiksha; T. Pooventhiran; Md Afroz Bakht; Renjith Thomas

doi:10.1016/j.molliq.2022.119678

Understanding the solvation dynamics of metformin in water using theoretical tools

Prathiksha, T. Pooventhiran, Md Afroz Bakht, Renjith Thomas

Chemistry

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

Metformin, brand name Glucophage, is a medication used to regulate blood sugar levels in patients who have Type 2 diabetes. This drug has been in use for decades, and the main aim of this manuscript is to find how the drug interacts with a solvent system (water) using theoretical tools. We used PBE0-D3/def2-TZVP method for optimizations and other calculations and LED and AIMD PBE0-D3/def2-TZVP and DLPNO-CCSD(T) levels. There are five different possible locations of binding between metformin and water. Qualitative analysis of the non-covalent interactions showed hydrogen bonding interaction between them, which is confirmed by NBO and AIM studies. Local energy decomposition studies dissected the NCI quantitatively into different components. In the AIMD assay, the velocity of all atom's boundaries of metformin with solvent molecules simulations were calculated depending on time. The implicit solvation assay also shows the same result as LED and AIMD.

Original language	English
Article number	119678
Journal	Journal of Molecular Liquids
Volume	362
DOIs	https://doi.org/10.1016/j.molliq.2022.119678
State	Published - 15 Sep 2022

Keywords

AIMD
DFT
LED
NBO
NCI
Solvation energy

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.molliq.2022.119678

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title = "Understanding the solvation dynamics of metformin in water using theoretical tools",

abstract = "Metformin, brand name Glucophage, is a medication used to regulate blood sugar levels in patients who have Type 2 diabetes. This drug has been in use for decades, and the main aim of this manuscript is to find how the drug interacts with a solvent system (water) using theoretical tools. We used PBE0-D3/def2-TZVP method for optimizations and other calculations and LED and AIMD PBE0-D3/def2-TZVP and DLPNO-CCSD(T) levels. There are five different possible locations of binding between metformin and water. Qualitative analysis of the non-covalent interactions showed hydrogen bonding interaction between them, which is confirmed by NBO and AIM studies. Local energy decomposition studies dissected the NCI quantitatively into different components. In the AIMD assay, the velocity of all atom's boundaries of metformin with solvent molecules simulations were calculated depending on time. The implicit solvation assay also shows the same result as LED and AIMD.",

keywords = "AIMD, DFT, LED, NBO, NCI, Solvation energy",

author = "Prathiksha and T. Pooventhiran and \{Afroz Bakht\}, Md and Renjith Thomas",

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doi = "10.1016/j.molliq.2022.119678",

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AU - Prathiksha,

AU - Pooventhiran, T.

AU - Afroz Bakht, Md

AU - Thomas, Renjith

PY - 2022/9/15

Y1 - 2022/9/15

N2 - Metformin, brand name Glucophage, is a medication used to regulate blood sugar levels in patients who have Type 2 diabetes. This drug has been in use for decades, and the main aim of this manuscript is to find how the drug interacts with a solvent system (water) using theoretical tools. We used PBE0-D3/def2-TZVP method for optimizations and other calculations and LED and AIMD PBE0-D3/def2-TZVP and DLPNO-CCSD(T) levels. There are five different possible locations of binding between metformin and water. Qualitative analysis of the non-covalent interactions showed hydrogen bonding interaction between them, which is confirmed by NBO and AIM studies. Local energy decomposition studies dissected the NCI quantitatively into different components. In the AIMD assay, the velocity of all atom's boundaries of metformin with solvent molecules simulations were calculated depending on time. The implicit solvation assay also shows the same result as LED and AIMD.

AB - Metformin, brand name Glucophage, is a medication used to regulate blood sugar levels in patients who have Type 2 diabetes. This drug has been in use for decades, and the main aim of this manuscript is to find how the drug interacts with a solvent system (water) using theoretical tools. We used PBE0-D3/def2-TZVP method for optimizations and other calculations and LED and AIMD PBE0-D3/def2-TZVP and DLPNO-CCSD(T) levels. There are five different possible locations of binding between metformin and water. Qualitative analysis of the non-covalent interactions showed hydrogen bonding interaction between them, which is confirmed by NBO and AIM studies. Local energy decomposition studies dissected the NCI quantitatively into different components. In the AIMD assay, the velocity of all atom's boundaries of metformin with solvent molecules simulations were calculated depending on time. The implicit solvation assay also shows the same result as LED and AIMD.

KW - AIMD

KW - DFT

KW - LED

KW - NBO

KW - NCI

KW - Solvation energy

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VL - 362

JO - Journal of Molecular Liquids

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M1 - 119678

ER -

Understanding the solvation dynamics of metformin in water using theoretical tools

Abstract

Keywords

UN SDGs

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