Study the solubility of pharmaceutical ingredients and their eutectic mixtures: An in-depth density functional theory and molecular dynamics simulations approaches

被引：12

作者：

Aslam, Mohd ^{[1
]}

Pandey, Garima ^{[2
]}

Deshwal, Nidhi ^{[1
]}

Kumar, Ajay ^{[3
]}

Kumari, Kamlesh ^{[4
]}

Bahadur, Indra ^{[5
]}

Singh, Prashant ^{[1
]}

Mohammad, Faruq ^{[6
]}

Soleiman, Ahmed Abdullah ^{[7
]}

机构：

[1] Univ Delhi, Atma Ram Sanatan Dharma Coll, Dept Chem, Delhi, India

[2] SRM Inst Sci & Technol, Dept CSE, NCR Campus, Ghaziabad, India

[3] Univ Delhi, ROas Coll, Dept Chem, Delhi, India

[4] Univ Delhi, Dept Zool, Delhi, India

[5] North West Univ, Fac Nat & Agr Sci, Dept Chem, Mmabatho, South Africa

[6] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia

[7] Southern Univ & A&M Coll, Dept Chem, Baton Rouge, LA 70813 USA

来源：

JOURNAL OF MOLECULAR LIQUIDS | 2024年 / 397卷

关键词：

Density Functional Theory (DFT) calculations; Molecular Dynamics (MD) Simulations; Eutectic Mixtures; Active Pharmaceutical Ingredients (API); GAUSSIAN-BASIS SETS; DISSOLUTION; ENHANCEMENT;

D O I：

10.1016/j.molliq.2024.124070

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Solubility is a major concern for many active pharmaceutical ingredients (APIs) and drugs. Owing to their better solubility, biodegradability and low toxicity of APIs and drugs, eutectic mixtures are emerging as the system to enhance their solubility with no loss of biological activity. In the present work, authors have taken camizestrant, deucravacitinib, and iclepertin as the active pharmaceutical ingredients (API) because they have poor solubility in water. Authors have designed eutectic mixtures (EMs) of the selected APIs with the amino acids (aspartic acid, lysine, phenylalanine, and proline) and studied for their physiochemical properties in default and water using density functional theory calculations, performed by Gaussian. The solubility of the APIs, amino acids and the designed eutectic mixtures of APIs have been determined and discussed using the dipole moment. The results showed that the solubility of the designed eutectic mixtures have better aqueous solubility than the APIs alone. Further, molecular dynamics (MD) simulations were done for APIs and EMs to study their stability and interactions.

引用

页数：21

共 50 条

[41] Comment on "Phase diagram of MgO from density-functional theory and molecular-dynamics simulations"
Belonoshko, AB
PHYSICAL REVIEW B, 2001, 63 (09):
[42] The inhibitor activity of some azo compound derivatives using density functional theory and molecular dynamics simulations
Mamad, Dyari Mustafa
Azeez, Yousif Hussein
Kaka, Askander Khalid
Ahmed, Karzan Mahmood
Omer, Rebaz Anwar
Ahmed, Lana Omer
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1237
[43] Phenol release from pNIPAM hydrogels: scaling molecular dynamics simulations with dynamical density functional theory
Perez-Ramirez, H. A.
Moncho-Jorda, A.
Odriozola, G.
SOFT MATTER, 2022, 18 (43) : 8271 - 8284
[44] Diffusion of the Cu monomer and dimer on Ag(111): Molecular dynamics simulations and density functional theory calculations
Hayat, Sardar Sikandar
Ortigoza, Marisol Alcantara
Choudhry, Muhammad A.
Rahman, Talat S.
PHYSICAL REVIEW B, 2010, 82 (08)
[45] Density functional theory based molecular-dynamics study of aqueous iodide solvation
Heuft, JM
Meijer, EJ
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (09):
[46] Combined Molecular Dynamics and Density Functional Theory Study of Azobenzene-Graphene Interfaces
Osella, Silvio
Minoia, Andrea
Beljonne, David
JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (12): : 6651 - 6658
[47] Clustering behaviour in bimetallic clusters: a density functional theory based molecular dynamics study
Majumder, C
Kulshreshtha, SK
Das, GP
Kanhere, DG
CHEMICAL PHYSICS LETTERS, 1999, 311 (1-2) : 62 - 68
[48] Density functional theory based molecular-dynamics study of aqueous fluoride solvation
Heuft, JM
Meijer, EJ
JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (09):
[49] A Density Functional Theory and Molecular Dynamics Study of Antifolate Molecules under Physiological Conditions
Mazumdar, Pradyumna
Kashyap, Angarag
Choudhury, Diganta
Borgohain, Gargi
CHEMISTRYSELECT, 2022, 7 (48):
[50] Density functional theory based molecular-dynamics study of aqueous chloride solvation
Heuft, JM
Meijer, EJ
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (22): : 11788 - 11791

← 1 2 3 4 5 →