Ghazaleh Ghavami

Cheminformatics based selection and cytotoxic effects of herbal extracts

Bioinformatics and traditional medicine can be used in discovery and design of novel candidate drugs to efficient cancer chemotherapy. In this study, similarity search tools employed to screen and introduce novel herbs with antitumor property. Several novel herbs have been selected by using logical computational algorithms and assayed on six cancerous cell lines. Complementary assays involved hemolytic and antifungal MIC tests have been performed to determine selectivity and their biocompatibility with RBC of herbal extracts. Final findings may point at selective activity of herbal extracts Rheum ribes, Ficus bengalensis, Morus alba, Musa sapientum, Arnebia decumbens, Citrus limon, Fraxinus excelsior, Rumex acetosella, Arnebia echioides in inducing cytotoxicity on cancerous cell lines. In the present research, in vitro results confirmed predicted findings from our in silico work. Complementary assays including antifungal MIC and hemolytic tests were carried out also to determine selectivity of herbal extracts. Findings resulted from hemolytic test showed that candidate herbal extracts did not induce hemolysis similar to negative control, also antifungal test results indicated that six herbal extracts had antifungal activity in concentration of 250 microg/ml.

Informatics of drug synergism in naturally occurring anticancer agents.

Cancer is a multi-factorial disease resulting in uncontrolled division of body cells, with difficult and complex suppression. The main treatment strategy for this disease depends on killing of tumor cells that usually exist in the proximity of normal body cells. During the course of treatment, the healthy cells should not be affected by the toxic doses of the drug. Therefore, it seems that combination drug therapy is a suitable solution to address the mentioned concern. Indeed the use of multiple drugs with different actions and/or targets, in order to overcome the tumor cells, can lead to decreased drug effective dose and increased protection of normal cells against antitumor drugs. This review is focused on informatics applications in cancer combination drug therapy. At first, a brief description of recent findings on biology of resistance to cytotoxic agents is covered. Then, combinational drug therapy in cancer treatment, cheminformatics applications of synergistic compounds in cancer therapy, strategies used to overcome MDR (Multi Drug Resistance) and combinational drug therapy in cancer treatment have been discussed in the continuation. Natural compounds synergistic with anticancer agents have been reviewed in the following topics and lastly, the recent patents in the related area of combinational therapy are briefed.

Cheminformatics-based selection and synergism of herbal extracts with anticancer agents on drug resistance tumor cells-ACHN and A2780/CP cell lines

The treatment of cancer usually involves lethal effect on normal body cells as side effects. Cheminformatics methodology can play a significant role in biomed/clinical scientific research. Similarity searching is a standard cheminformatics tool in drug discovery area and database design. In this study, five novel herbal extracts in combination with doxorubicin and cisplatin have been used to sensitize ACHN and A2780/cp cells. These herbal extracts have been selected on the basis of novel cheminformatics methodology and assayed for the first time. The findings confirmed predicted outcomes from the in silico research and the results introduced may bring to use the effects of these herbs in reversing of multidrug resistance (MDR) phenomenon.

Innovative protein translation into music and color image applicable for assessing protein alignment based on bio-mimicking human perception system

One of the valuable bioinformatics techniques is protein sequence alignment which is a method of searching, comparing and ordering the sequences of protein. The pointed method is employed to recognize region of similarity which may be a significance of functional, structural, or evolutionary relatives between the protein sequences. In current investigation, an innovative similarity search/alignment algorithm for pattern recognition process of protein structures in the frame of bio-mimicking pattern recognition capabilities of human visual and auditory systems towards investigating more and more novel approaches in the field of protein sequence alignment procedure. The selected approach in current investigation based on the concept of intra scientific facts and using both capabilities of bioinformatics and psychological knowledge led to present the unique automatic translational system (ATS-P) for translating protein structures to musical composition in addition to image color combination towards finalizing innovative pattern and method for protein alignment. Actually during current study, the perception of protein sequence via visual and sonic representation was projected to support researchers in the process of protein pattern recognition and structural demonstrating. In the other word, this presented algorithm confirmed their properties by bio-mimicking of developed visual and auditory perception systems can progress proficient trend to assist protein relevant scientists towards successful protein alignment procedure.

Fragment-Based De Novo Design of Antimycobacterial Agents and In Vitro Potency Evaluation

Tuberculosis (TB) is an infection with global impact that over time demonstrates enormously high mortality rates. The vital need for improving novel and efficient anti-TB drugs is caused by the rising rate of appearance of Multi Drug Resistant (MDR) strains to the frequently utilized drugs.In addition, the longer periods of therapy and healing, mainly in the immune compromised patients aggrevates the situation. Recent studies indicate that computer-based techniques have been used successfully in the antibacterial research. In our current approach, utilizing combined pattern of computer-based methods as fragment-based de novo design, structure-based docking and scoring, in addition to similaritybased compound searching, led to introduce seven in silico designed compounds with probable antimycobacterial properties. Then, we investigated their potency against sensitive and resistant strains of Mycobacterium sp. in vitro. Findings resulted from antimycobacterial tests and MTT assay indicated that two compounds, 1-amino-4-(phenylamino) anthracene-9,10-dione and 5-fluoroindoline-2,3-dione have useful profile and maybe good candidates for developing novel antimycobacterial drugs.