Abstract 3D pharmacophore models are three‐dimensional ensembles of chemically
defined interactions of a ligand in its bioactive conformation. They represent an elegant way …

Computational chemistry software for lead discovery has become well established in
pharmaceutical industry and has found its way to the desktop computers of medicinal …

The molecular docking tools Autodock and Surflex accurately reproduce the crystallographic
structures of a collection of small molecule ligands that have been shown to bind nucleic …

In cancer cells that need a lot of iron for growth and metastasis, halo-transferrin (TF-
containing iron) enters the cell with the help of the transferrin receptor 1 (TFR1) protein. If the …

We have synthesized the pyrazole-bearing Schiff base derivatives (5a–5e) and (6a–6h) then
the structural confirmation was supported by various spectral analyses. The antibacterial …

In 1970, at a time when structural information of one atom was stored on a single punched
card, the crystallographers Helen M. Berman, Edgar Meyer, and Gerson Cohen began …

Erlotinib hydrochloride (Erlo) is used in the treatment of non-small cell lung cancer,
pancreatic cancer and other types of cancer. Interaction of small molecules with bio …

Human serum albumin (HSA) is a globular and monomeric protein in plasma that transports
many drugs and compounds. Binding of some drugs to HSA can lead to changes in its …

In the present study, two new Zn (II) complexes had been prepared by an N 2 bidentate
Schiff base ligand 4-pyridylimine-1, 2-diacetylmonoxime (PIAO)(a:[Zn (PIAO) 2] Cl 2, b:[Zn …

The synthesis of new metal complexes with fewer side effects than old drugs, such as
cisplatin, is the major research pathway of many scientists. In this regard, the study of …