title: An in silico appraisal to identify high affinity anti-apoptotic synthetic tetrapeptide inhibitors targeting the mammalian caspase 3 enzyme.
abstract: Apoptosis is a general phenomenon of all multicellular organisms and caspases form a group of important proteins central to suicide of cells. Pathologies like cancer, Myocardial infarction, Stroke, Sepsis, Alzheimer's, Psoriasis, Parkinson and Huntington diseases are often associated with change in caspase 3 mediated apoptosis and therefore, caspases may serve as potential inhibitory targets for drug development. In the present study, two series of synthetic acetylated tetrapeptides containing aldehyde and fluromethyl keto groups respectively at the C terminus were proposed. All these compounds were evaluated for binding affinity against caspase 3 structure. In series 1 compound Ac-DEHD-CHO demonstrated appreciable and high binding affinity (Rerank Score: -138.899) against caspase 3. While in series 2 it was Ac-WEVD-FMK which showed higher binding affinity (Rerank Score: -139.317). Further these two compounds met ADMET properties and demonstrated to be non- toxic.
authors.affiliation: M.B Khalsa College, Indore, India E-mail : seemakelotra@gmail.com.
authors.forename: Seema
authors.initials: S
authors.lastname: Kelotra
authors.forename: Meeta
authors.initials: M
authors.lastname: Jain
authors.forename: Ankit
authors.initials: A
authors.lastname: Kelotra
authors.forename: Ish
authors.initials: I
authors.lastname: Jain
authors.forename: Srinivas
authors.initials: S
authors.lastname: Bandaru
authors.forename: Anuraj
authors.initials: A
authors.lastname: Nayarisseri
authors.forename: Anil
authors.initials: A
authors.lastname: Bidwai
mesh_terms: D000447:Aldehydes; D000818:Animals; D017209:Apoptosis; D053148:Caspase 3; D061945:Caspase Inhibitors; D003198:Computer Simulation; D055808:Drug Discovery; D006801:Humans; D008322:Mammals; D062105:Molecular Docking Simulation
chemical_list: D000447:Aldehydes; D061945:Caspase Inhibitors; D053148:Caspase 3