In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...

The use of information technology and management has become a critical part of the drug discovery process. The rational design of new drug molecules involves input from various branches of science. In this context the information and management of bio and chemical information have become the integral part. In addition, it is of utmost importance to enrich potential libraries with those molecule...

The cytotoxic effect of several synthetic nitrogen-containing heterocyclic compounds on cultures tumour and normal cells the calculation their ADME, QSAR, DFT pharmacological properties
 aim. purpose our work was to investigate influence some compounds, namely imidazole, aurones, triazole culture melanoma mouse B16, human glioma U251 HEK293 properties calculation.
 Materials methods. ...

DNA repair enzyme O⁶-methylguanine-DNA methyltransferase (MGMT), which plays an important role in inducing drug resistance against alkylating agents that modify the O⁶ position of guanine in DNA, is an attractive target for anti-tumor chemotherapy. A series of MGMT inhibitors have been synthesized over the past decades to improve the chemotherapeutic effects of O⁶-alkylating agents. In the pres...

The morpholinium cation based ionic liquids are designed to evaluate the thermophysical, chemical reactivity, and biological activity. To estimate and design the bioactive ILs, propionate and trihalopropanoate were considered under theoretical study by Density Functional Theory (DFT). To make effect of halogens atom on anion, propionate, trifluro propionate, trichloro propionate, and tribromo p...

The problem of constructing an orthogonal set of eigenvectors for a DFT matrix is well studied. An elegant solution is mentioned by Matveev in [1]. In this paper, we present a distilled form of his solution including some steps unexplained in his paper, along with correction of typos and errors using more consistent notation. Then we compare the computational complexity of his method with the m...

Breast cancer is one of the biggest contributors to death in world. Several treatment methods such as chemotherapy, hormonal therapy, radiation and surgery have shown side effects resistance breast cancer. Bioactive compounds are now an alternative development drugs for Pearl grass plants reported contain bioactive that inhibitory activity against cells, namely ursolic acid. Most reports descri...

Abstract Quantitative structure activity relationships (QSAR) modelling is a well-known computational tool, often used in wide variety of applications. Yet one the major drawbacks conventional QSAR that models are set up based on limited number experimental and/or theoretical conditions. To overcome this, so-called multitasking or multitarget (mt-QSAR) approaches have emerged as new tools able ...

Quantitative structure-activity relationship (QSAR) studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH). Density functional theory (DFT) was employed to calculate quantum-chemical descriptors, while several...