Background and objective: Doxorubicin (DOX) is a known anticancer drug which is widely
used in cancer therapy. Carbon nanotubes (CNTs) are among the most promising platforms …

A new fused N‐heterocyclic framework, dipyrazolo‐1, 3, 5‐triazinane, was synthesized and
the physiochemical properties of its derivatives were investigated to evaluate the integrated …

The heats of formation (HOFs) for a series of tetrazolo-[1, 5-b]-1, 2, 4, 5-tetrazine (TETZ) and
1, 2, 4-triazolo-[4, 3-b]-1, 2, 4, 5-tetrazine (TTZ) derivatives were studied by using density …

For the first time, molecular dynamics (MD) simulation was used to examine melittin's
adsorption and encapsulation on covalently functionalized carbon nanotubes (fCNTs). The …

Abstract Two noel derivatives of (4-(3-methyl-3-(5, 6, 7, 8-tetrahydronaphthalen-2 yl)
cyclobutyl) thiazol-2-yl) glycine and of 2-chloro-N-(4-(3-methyl-3-(5, 6, 7, 8 …

Nanomedicine based drug delivery design was performed in this study for two drugs of small-
molecule API by advanced computational method. The co-loading of doxorubicin (DOX) and …

The heats of formation (HOF), energetic properties, and thermal stability for a series of
furazano [3, 4-b] pyrazine derivatives with different substituents or nitrogen-containing …

In this work, 110 energetic salts were designed and studied for their applications in
energetic materials. Density functional theory methods were used to predict the heats of …

Different nitro azole isomers based on five membered heterocyclics were designed and
investigated using computational techniques in order to find out the comprehensive …

Molecular dynamics simulations were used to investigate how saffron components inhibited
the formation of human islet amyloid polypeptide's fibrils (hIAPP). hIAPP in a water medium …