Investigating the effects of acetaminophen on the anticoagulant drugs

Medicines help human health, but sometimes drug interactions cause problems. Drug interaction means unwanted side effects that result from the combination and simultaneous use of two or more drugs. Drug interactions can affect how the drug works or cause unwanted side effects. Non-covalent interactions are a fundamental aspect of all chemical and biological processes. Among non-covalent interactions, hydrogen bonds are the most common type of weak interaction. Acetaminophen or paracetamol is usually used as a mild pain reliever and antipyretic abilities make it very attractive to medicine. Among oxygen heterocycles, coumarin and Indane-۱,۳-dione derivatives are important compounds that are widely found in many natural products. They have various biological activities such as antimicrobial, anticoagulant, antidepressant, antioxidant, anti-inflammatory, analgesic, anti-cancer, anti-asthmatic, anti-viral, antibiotic, anti-tuberculosis, anti-influenza, anti-Alzheimer, antifever and HIV. In this work, the drug interaction between the drug acetaminophen and one of the compounds coumarin or indane-۱,۳-dione was studied at different levels of density functional theory (DFT). Ten hydrogen-bond complexes were proposed and designed according to the electrostatic potential (ESP) maps of the studied anticoagulant compounds and the drug acetaminophen. The interaction energy and optimized structure of both sets of acetaminophen-coumarin (A-C) and acetaminophen-indane-۱,۳-dione (A-I) complexes were calculated using M۰۶-۲X/۶-۳۱۱++G(d,p) computational surface. The stability and nature of hydrogen bonding interactions in the configuration of A-C and A-I complexes using vibrational frequency analysis, natural bond orbital (NBO) and non-covalent interactions (NCI) as well as quantum theory analysis of atoms in molecules (QTAIM) in The theoretical level of M۰۶-۲X/۶-۳۱۱++G(d,p) was investigated.

کلیدواژه ها:

Acetaminophen ، Non-covalent interactions ، Anticoagulant drug ، density functional theory