title: Synthesis, molecular properties prediction and anticancer, antioxidant evaluation of new edaravone derivatives.
abstract: A series of new edaravone derivatives 3-7 have been synthesized, characterised using various spectroscopic techniques and screened for their in vitro anti-cancer, antioxidant activities. Structure of 5d was further substantiated through single crystal X-ray diffraction. Among the tested, 5l exhibited pronounced activity against PC3 cancer cells. Compounds 5i, 5l, 7c showed potent activity against A549 cancer cells. Products 5k, 6, 7c demonstrated good antioxidant activity with MIC values of 18.60, 16.27, 16.07μg/mL respectively. Further the reported analogues were also tested on normal HEK293T cells and displayed low to good safer profiles. Derivatives 5l and 7c have come out to be safer potent anticancer, antioxidant agents. Additionally, the target products were subjected to their molecular properties prediction and drug likeness by employing Molinspiration and Osiris property explorer toolkits. None of them violated Lipinski's boundaries classifying the title compounds as potential anticancer and antioxidant agents.
authors.affiliation: Centre for Chemical Sciences and Technology, IST, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad 500085, Telangana State, India.
authors.forename: Naveen
authors.initials: N
authors.lastname: Polkam
authors.affiliation: Nuray Chemicals Private Limited, Plot No. 111, SIDCO Industrial Estate, Kakkalur 602001, Tamil Nadu, India.
authors.forename: Venkat Ragavan
authors.initials: VR
authors.lastname: Ramaswamy
authors.affiliation: Centre for Chemical Sciences and Technology, IST, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad 500085, Telangana State, India.
authors.forename: Parsharamulu
authors.initials: P
authors.lastname: Rayam
authors.affiliation: Centre for Chemical Sciences and Technology, IST, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad 500085, Telangana State, India.
authors.forename: Tejeswara Rao
authors.initials: TR
authors.lastname: Allaka
authors.affiliation: Department of Pharmacy, Birla Institute of Technology and Science, Pilani, Hyderabad Campus, Jawahar Nagar 500078, Telangana State, India.
authors.forename: Hasitha Shilpa
authors.initials: HS
authors.lastname: Anantaraju
authors.affiliation: Department of Pharmacy, Birla Institute of Technology and Science, Pilani, Hyderabad Campus, Jawahar Nagar 500078, Telangana State, India.
authors.forename: Sriram
authors.initials: S
authors.lastname: Dharmarajan
authors.affiliation: Department of Pharmacy, Birla Institute of Technology and Science, Pilani, Hyderabad Campus, Jawahar Nagar 500078, Telangana State, India.
authors.forename: Yogeeswari
authors.initials: Y
authors.lastname: Perumal
authors.affiliation: Department of Pharmacology and Toxicology, UCPSc, Kakatiya University, Warangal 506009, Telangana State, India.
authors.forename: Durgaiah
authors.initials: D
authors.lastname: Gandamalla
authors.affiliation: Department of Pharmacology and Toxicology, UCPSc, Kakatiya University, Warangal 506009, Telangana State, India.
authors.forename: Narsimha Reddy
authors.initials: NR
authors.lastname: Yellu
authors.affiliation: X-ray Crystallography Division, CSIR-Indian Institute of Chemical Technology, Hyderabad 500007, India.
authors.forename: Sridhar
authors.initials: S
authors.lastname: Balasubramanian
authors.affiliation: Centre for Chemical Sciences and Technology, IST, Jawaharlal Nehru Technological University Hyderabad, Kukatpally, Hyderabad 500085, Telangana State, India. Electronic address: jayashreeanireddy@gmail.com.
authors.forename: Jaya Shree
authors.initials: JS
authors.lastname: Anireddy
mesh_terms: D000284:Administration, Oral; D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D000975:Antioxidants / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology*; D000983:Antipyrine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D001682:Biological Availability; D045744:Cell Line, Tumor; D060326:Chemistry Techniques, Synthetic; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D000077553:Edaravone; D006801:Humans; D009682:Magnetic Resonance Spectroscopy
chemical_list: D000970:Antineoplastic Agents; D000975:Antioxidants; D000077553:Edaravone; D000983:Antipyrine
keywords: Anticancer activity; Antioxidant activity; Crystallography; Edaravone; Lipinski’s rule of five