Chemistry, Organic Chemistry, Chemical Engineering, General Chemistry
10
Scopus Publications
Scopus Publications
Molecular docking and identification of G-protein-coupled receptor 120 (GPR120) agonists as SARS COVID-19 MPro inhibitors Sellappan Mohan, Jayagopal Dharani, Ramanathan Natarajan, Arumugam Nagarajan Journal of Genetic Engineering and Biotechnology, 2022 COVID-19 has become a pandemic, and any new drug for treating the disease could save millions of lives. Several drugs already in use for other diseases and medical conditions are repurposed for treating COVID-19 in an attempt to find treatment for the disease without spending research time on ADME TOX and other studies on side effects. In this exercise, the drugs repurposed are from antiviral, antibiotics, antiviral for HIV and HCV, anti-cancer, natural medicines, etc. Possible repurposing anti-diabetic GPR-120 agonists used as for SAR-CoV-2 is attempted in the study by carrying out docking of 68 GPR-120 agonists. Ten of these compounds were found to have docking scores -8.3 to -8.0, and the best docking score was observed for an arylsulfonamide and a biarylpropanoic acid belonging to GPR120 agonists previously evaluated for the treatment of type II diabetes. These GPR120 agonists could serve as start point for novel inhibitors for the discovery of drugs to treat COVID-19.
Chemical Constitution, In-silico Molecular Docking Studies and Antibacterial Activity of Flower Essential Oil of Artabotrys hexapetalus S. Sowndhariya Sowndhariya, S. Ravi, J. Dharani Dharani, R. Sripathi Sripathi Jordan Journal of Pharmaceutical Sciences, 2022 The isolation of the volatile constituents from the flowers of Artabotrys hexapetalus was carried out using a simple headspace solvent-trapping technique and identified by GC-MS analysis. The major compounds are ethyl acetate 53.6%, isobutyl acetate (29.4%) and ethyl benzoate (14.2%). The odour of the solution obtained from this method was found to be similar to that of the fresh flowers. Further the essential oil from A. hexapetalus was obtained for the first time from India by hydro distillation using a Clevenger type apparatus and analysed by GC-MS. The plant yielded 1.26%, of the essential oils from the flower. The analysis lead to the identification of 28 compounds representing 96.17% of the total oil. The essential oil consists of predominantly oxygenated sesquiterpenes (51.91%) followed by sesquiterpenes (43.31%) and small quantities of monoterpenes (1.24%) and other compounds (1.34%). The main constituents of the essential oil obtained from the flowers of A.hexapetalus are β-caryophyllene (18.69%), caryophyllene oxide (14.54%), cubenol (12.53%) and ledol (11.5%). The essential oil showed antibacterial activity against bacterial strains Streptococcus pneumonia, Staphylococcus aureus, Streptococcus pyogenes and Pseudomonas aeruginosa exhibiting a zone of inhibition of 16.4, 15.7, 17.5 and 14.5 mm and MIC value of 2.5, 5.0, 2.5, 5.0 mg/ml respectively. Molecular docking analysis indicated that the essential oil constituents are nucleic acid and cell wall synthesis inhibitors. So it is worth to include this in cosmetics and fragrances.
In silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob. J. Dharani, S. Ravi Asian Journal of Chemistry, 2020 Drug development involves assessment of absorption, distribution, metabolism, excretion and toxicity (ADMET) increasingly earlier in the discovery process. in silico ADMET studies are expected to reduce the risk of late-stage attrition of drug development and to optimize screening and testing by looking at only the promising compounds. To this end, several in silico approaches for predicting ADMET properties of compounds from their chemical structure have been developed, ranging from data-based approaches. In this study, ADMET prediction has been done for 20 compounds from the plant Cyanthillium cinereum extracts. Some of the compounds were predicted to be non-toxic.
A green approach for synthesis and characterization of silver nanoparticlesand their anti-microbial activity M . Gopalakrishnan, A . Sheenu, Binny Varghese, J . Dharani, S . Saranya Rasayan Journal of Chemistry, 2019 Silver nanoparticleswere synthesized using aqueous stem extract of Mirabilis jalapa as a reducing and stabilizing agent. This stem contains biomolecules such as alkaloids, flavonoids, triterpenes, steroid and phenolic compounds. The silver nanoparticles were characterized by UV-visible Spectroscopy (UV), Fourier Transform Infra-red Spectroscopy (FT-IR), powder X-ray diffraction (PXRD), Scanning Electron Microscope (SEM) and EDX analysis. A peak at 499 nm was obtained in UV-visible spectroscopy which indicates that the particle was polydispersed. PPXRD shows the crystalline nature of silver nanoparticles.Silver was used form long back as metallic silver, silver nitrate for the treatment of burns, wounds and many bacterial illnesses.The antimicrobial activities of silver nanoparticles were studied.
Chemical composition of Cyanthillium cinereum (L.) H. Rob essential oil and its molecular docking study against bacterial proteins Journal of Pharmaceutical Sciences and Research, 2018
A Novel Furanocoumarin Neopsoralen from Heracleum candolleanum (Wight etArn) Gamble Nambath Purushotaman Divya, Subban Ravi, Raju Sripathi, Jayagopal Dharani, Sundara Ganapathy Ramachandran Journal of Biologically Active Products from Nature, 2018 Five compounds were isolated and characterized from the petroleum ether extract of seeds of H. candolleanum. The compounds were identified as oleic acid triglyceride 1, oleic acid 2, bergapten 3, pseudoisopsoralen 4, and methyl oleate 5 based on their spectral data. The 1H-NMR spectral data was discussed along with coupling constants of the signals for the first time.
Acetylcholine esterase inhibition activity of gloriosa superba and molecular docking study of its constituents against bacterial proteins International Journal of Research in Pharmaceutical Sciences, 2017
Essential oil composition of vitex negundo, acetylcholine esterase inhibition activity and molecular docking studies against bacterial proteins Journal of Pharmaceutical Sciences and Research, 2017
Molecular docking studies of alkaloids from Desmodium triflorum against bacterial proteins Journal of Pharmaceutical Sciences and Research, 2017
