Biomedical Letters

Computational drug design and exploration of potent phytochemicals against cancer through in silico approaches

Yasmine Dali 1, Saad Mehmood Abbasi 2, Seemab Amjad Fateh Khan 3, Sajjad Ahmad Larra 4, Rabia Rasool 5, Qura Tul Ain 5, Tassadaq Hussain Jafar 5*

1 Key State Laboratory of Membrane Biology, Institute of Zoology, Chinese Academy of Sciences, Beijing, China

2 Department of Biological Sciences, International Islamic University Islamabad, Pakistan

3 Pharmacy Department, Novomed Hospital, Dubai, UAE

4 Department of Bioinformatics and Biotechnology, Government College University Faisalabad, Pakistan

5 The Institute of Molecular Biology and Biotechnology, The University of Lahore, Pakistan

Abstract

Bioinformatics is the study of informatics processes in biotic systems by utilizing of computational techniques. Cancer remains one of the main causes of death in World. Plants based medicines are considered effective source along with computer aided drug designing as an effective approach for drug discovery and development. Herbal medicines are naturally occurring compounds that have number of medicinal properties. The phytochemicals including Aegle marmelos, Aloe barbadensis and Andrographolide are active compounds to be valuable source for anti-cancer drugs. Phytochemicals have potential inhibitory activity on cancer invasion and metastasis. Various computational approaches including stages of designing, docking, pharmacophore modelling and homology modelling are considered as the backbone of this process. Phytochemicals are those compounds in plants which protect plants against fungi, bacteria, and viruses. Phytochemicals with anti-cancer possessions are capable candidates. Phytocompounds are being well recognized potentially potent for cancer treatment. Some phytocompounds are being actively explored for use as anticancer therapies. The drug-likeness properties of compounds are key characteristics for novel drug. Lipinski’s Ro5 and ADMET properties are important rule for the evaluation of drug likeness properties which can be used for treatment against different diseases such as cancer.