|
|
Personal Details
|
|
| Name | Dr Anu Manhas |
| Designation | Assistant Professor |
| Department | Chemistry, School of Energy Technology |
| Email | Anu.Manhas@sot.pdpu.ac.in |
|
|
Educational Qualifications
|
| M.Sc. (Chemistry, Lovely Professional University), 2013 |
| M.Phil. (Computational Chemistry, Central University of Gujarat), 2016 |
| Ph.D (Computational Chemistry, Central University of Gujarat), 2020 |
|
|
Professional Affiliation
|
| Member of the Royal Society of Chemistry (MRSC), Indian Society of Chemists and Biologists (ISCB) Member, International Society for Computational Biology and Bioinformatics (ISCB) Member, Member of the Drug Discovery World. |
|
|
Awards
|
| Apr 2024: Best Poster Presentation, International conference on Sustainable Development in Chemical and Material Sciences (SDCMS-2024), organized by Central University of Jammu, Dec 2023: Best Poster Presentation, International Conference on Material for Sustainable Energy, Environment & Health (ICMSEEH-23), organized by the PDEU, March 2023: First Prize in poster-making competition, International Women's Day, organised by Women's cell and IQAC, PDEU, Feb 2023: First Prize in Poster Presentation, 3rd Faculty Review Research Symposium, organised by ORSP-IQAC, PDEU, Apr 2022: Best Poster Presentation, Two days international e-conference on "Recent advancements in Chemical Sciences: Health, Environment and Society(ICRACS-2022) organized by Department of Chemistry, Deshbandhu College, University of Delhi, Dec. 2021: Awarded with Teachers Associateship for Research Excellence project by the Science and Engineering Research Board, Sept. 2021: Awarded with Student Research Program project by the Office of Research and Sponsored Programs, Pandit Deendayal Energy University, July 2021: Guest of Honor and Speaker in the 2nd International Conference on Recent Trends in Computational Cancer Biology and COVID-19 (ICRTCCBC-2021), Feb 2020 Award: Best Oral Presentation, National Science Day, organized by School of Nano Sciences, Central University of Gujarat, India, Jul 2019 Award: Senior Research Fellow, Department of Science and Technology- Science and Engineering Research Board (DST-SERB) (EMR/2016/003025), School of Chemical Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India, Apr 2018 Award: Best Poster Presentation, National Conference on Applied Materials Science, organized by Centre for Applied Chemistry, Central University of Gujarat, India, Jul 2017 Award: Best Oral Presentation, International Conference on Frontiers at the Chemistry-Allied Sciences Interface, organized by Centre of Advanced Study, Department of Chemistry, University of Rajasthan, Jaipur, India, Jul 2017 Award: Junior Research Fellow, Department of Science and Technology- Science and Engineering Research Board (DST-SERB) (EMR/2016/003025), School of Chemical Sciences, Central University of Gujarat, Gandhinagar, Gujarat, India, Apr 2017 Award: Best Poster Presentation, International Conference on Drug Design, organized by Schrodinger at Jawaharlal Nehru University, India, Feb 2016 Award: Best Poster Presentation, National Science Day, organized by School of Chemical Sciences, Central University of Gujarat, India, Mar 2015 Award: Cleared GATE exam, Aug 2013 Award: M.Sc. (Hons.) Chemistry Batch Topper. |
|
|
|
Publications / Articles / Conference
|
| Articles/Chapters Published in the books |
| 'Pharmacophore Modeling Approach in Drug Discovery Against the Tropical Infectious Disease Malaria', , Sep 2022 |
| 'Recent Advances in Fluorescent Chemosensors for Aromatic Amino Acids Detection', Springer, Sep 2022 |
| 'Fluorescent Probes for Cellular Organelle-Specific Detection of Cysteine', , Sep 2022 |
|
| Published Papers in Journals |
| 'Theoretical Insights into the Anion Sensing Mechanism of Dicyanovinyl-Substituted Benzofurazan Through Intramolecular Charge Transfer (ICT)', Topics in Catalysis , pp. 1-11, Nov 2024, DOI : doi.org/10.1007/s11244-024-02028-1 |
| 'Structure‐Based Computational Approach in Search of the Potent Molecules Targeting Phosphoglycerate Dehydrogenase (PHGDH) Enzyme for Cancer Treatment', ChemistrySelect, pp. e202403205-e202403205, Nov 2024, DOI : doi.org/10.1002/slct.202403205 |
| 'Targeting the Cyclin-Dependent Kinase Family in Anticancer Drug Discovery: From Computational to Experimental Studies', Chemical Physics Impact, pp. 100768-100768, Nov 2024, DOI : doi.org/10.1016/j.chphi.2024.100768 |
| 'Development of Promising CDK5 Inhibitors Using Structure‐Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Approach', ChemistrySelect, pp. e202404073-e202404073, Nov 2024, DOI : doi.org/10.1002/slct.202404073 |
| 'Screening of synthesized perimidine compounds for the assessment of antimicrobial potential: in-vitro and in-silico molecular docking and molecular dynamics simulation studies', Discover Chemistry, pp. 1-30, Oct 2024, DOI : 10.1007/s44371-024-00021-x |
| 'Highly efficient synthesis of isoxazolones and pyrazolones using g-C3N4·OH nanocomposite with their in silico molecular docking, pharmacokinetics and simulation studies', Scientific Reports, pp. 19123-19123, Aug 2024, DOI : 10.1038/s41598-024-70071-9 |
| 'Computational and bioinformatics tools for understanding disease mechanisms', Biocell, pp. 935-944, Jun 2024, DOI : 10.32604/biocell.2024.049891 |
| 'Dissociation Constant of Di‐ and Tri‐Basic Solvents Based on Piperazine and Its Derivatives for Post‐Combustion CO2 Capture', ChemistrySelect, pp. e202303972-e202303972, Apr 2024, DOI : doi.org/10.1002/slct.202303972 |
| 'Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation', Industrial and Engineering Chemistry Research , pp. 7868-7876, May 2023, DOI : https://doi.org/10.1021/acs.iecr.3c00050 |
| 'Synthesis and characterization of novel binuclear zinc complex, immobilization in nano-porous support, and its catalytic application', Molecular Catalysis, pp. 0-0, Feb 2023, DOI : 10.1016/j.mcat.2023.112964 |
| 'Synthetic Access to Bis(pyrazolyl)methanes using cost-efficient Triethylammonium Hydrogen Sulfate Ionic Liquid: Evaluation of Antioxidant Activity via in silico and in vitro Studies', ChemistrySelect, pp. e202204806-e202204806, Apr 2023, DOI : https://doi.org/10.1002/slct.202204806 |
| 'Dissociation Constants of Amine Solvents Used in CO2 Capture: Titrimetric Estimation and Density Functional Theory Calculation', Industrial & Engineering Chemistry Research, pp. 7868-7876, May 2023, DOI : https://doi.org/10.1021/acs.iecr.3c00050 |
| 'Identifying natural product inhibitors against CDK9 enzyme via combined multicomplex-based pharmacophore modeling, interaction studies and molecular dynamics simulations', Computers in Biology and Medicine, pp. 107055-107055, May 2023, DOI : https://doi.org/10.1016/j.compbiomed.2023.107055 |
| 'A comprehensive analysis of the role of molecular docking in the development of anticancer agents against the cell cycle CDK enzyme', BIOCELL, pp. 707-729, Mar 2023, DOI : https://doi.org/10.32604/biocell.2023.026615 |
| 'Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach', Scientific Reports, pp. 18090-18090, Oct 2023, DOI : https://doi.org/10.1038/s41598-023-45175-3 |
| 'Glycerol based carbon sulfonic acid catalyzed synthesis, in silico studies and in vitro biological evaluation of isonicotinohydrazide derivatives as potent antimicrobial and anti-tubercular agents', Heliyon, pp. 0-0, Feb 2023, DOI : 10.1016/j.heliyon.2023.e13226 |
| 'Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and dynamics approach', Journal of Biomolecular Structure and Dynamics , pp. 1-14, Oct 2023, DOI : https://doi.org/10.1080/07391102.2023.2266472 |
| 'Identification of the natural compound inhibitors against Plasmodium falciparum plasmepsin-II via common feature based screening and molecular dynamics simulations. ', Journal of Biomolecular Structure and Dynamics, Jan 2022 |
| 'Biscoumarin Derivatives as Potent anti-Microbials: Graphene Oxide Catalyzed Eco-Benign Synthesis, Biological Evaluation and Docking Studies', POLYCYCLIC AROMATIC COMPOUNDS, Sep 2022 |
| 'Synthesis and characterization of mononuclear Zn complex, immobilized on ordered mesoporous silica and their tunable catalytic properties', Molecular Catalysis, Jun 2022 |
| 'Identification of natural products against enoyl-acyl-carrier-protein reductase in malaria via combined pharmacophore modeling, molecular docking and simulations studies', Journal of Biomolecular Structure & Dynamics, pp. 0-0, Jan 2022, DOI : 10.1080/07391102.2022.2027819 |
| 'Computational studies to identify the common type-I and type-II inhibitors against the CDK8 enzyme', Journal of Cellular Biochemistry , Mar 2022 |
| 'DFT/TD-DFT study to decipher the fluoride induced ring opening process of spiropyran', Journal of Molecular Graphics and Modelling, Jan 2022 |
| 'Benzothiazole‐based chemosensor: a quick dip into its anion sensing mechanism', Journal of Physical Organic Chemistry, Aug 2021 |
| 'Green and highly efficient MCR strategy for the synthesis of pyrimidine analogs in water via C–C and C–N bond formation and docking studies. ', Research on Chemical Intermediates , Jul 2021 |
| 'A theoretical study describing the sensing mechanism of the novel triarylborane substituted naphthalimide molecule. ', Journal of Molecular Structure, Mar 2021 |
| 'DFT/TD-DFT based study to decipher the proton transfer process in anion sensing mechanism of NTS molecule. ', ChemistrySelect, May 2020 |
| 'Multicomplex-based pharmacophore modeling in conjunction with multi-target docking and molecular dynamics simulations for the identification of PfDHFR inhibitors.', Journal of Biomolecular Structure and Dynamics, Jan 2019 |
| 'Complexation of trichlorosalicylic acids by alkaline and first row transition metals as a switch for their antibacterial activity. ', Inorganica Chimica Acta, Jan 2018 |
| 'In search of the representative pharmacophore hypotheses of the enzymatic proteome of Plasmodium falciparum: a multicomplex-based approach. ', Molecular diversity, Oct 2018 |
| 'Identification of Pf ENR inhibitors: A hybrid structure-based approach in conjunction with molecular dynamics simulations. ', Journal of cellular biochemistry, Aug 2018 |
| 'Identification of InhA Inhibitors: A Combination of Virtual Screening, Molecular Dynamics Simulations and Quantum Chemical Studies. ', Journal of Biomolecular Structure and Dynamics, Sep 2017 |
| 'Multicomplex-based Pharmacophore Modeling Coupled with Molecular Dynamics Simulations: An Efficient Strategy for the Identification of Novel Inhibitors of PfDHODH.', Journal of Molecular Graphics and Modelling, Aug 2017 |
| 'In Silico Exploration of Vinca Domain Tubulin Inhibitors: A Combination of 3D-QSAR-Based Pharmacophore Modeling, Docking and Molecular Dynamics Simulations.', ChemistrySelect, Nov 2017 |
| 'Molecular Modeling of Plasmodium falciparum Peptide Deformylase and Structure-based Pharmacophore Screening for Inhibitors. ', RSC advances, Mar 2016 |
| 'Designing, syntheses, characterization, computational study and biological activities of silver-phenothiazine metal complex. ', Journal of Molecular Structure, Nov 2015 |
| 'Bioremediation of Petroleum hydrocarbon by using Pseudomonas species isolated from Petroleum contaminated soil. ', Oriental Journal of Chemistry , Nov 2014 |
|
| Full Papers in Conference Proceedings |
| 'Quantitative structure-activity relationship study of skin sensitization of Michael acceptors based on quantum chemical descriptors', AM2, Jun 2022 |
| 'Strategies for the organocatalytic asymmetric synthesis of bridged acetal', AM2, Jun 2022 |
|
| Papers presented in Conferences, Seminars, Workshops, Symposia |
| 'Exploration of novel natural compound inhibitors against CDK8: A computational approach', 3rd Faculty Research Review Symposium, mar 2023 |
| 'Computational Studies on enoyl-acyl-carrier-protein reductase to search for natural products as potential antimalarials', International Conference on Drug Discovery 2022, Nov 2022 |
| 'Exploration of Natural Compounds inhibitors against Plasmodium falciparum: A Computational Approach', Recent advancements in Chemical Sciences: Health, Environment and Society (ICRACS-2022) , Apr 2022 |
| 'EXPLORATION OF NOVEL NATURAL COMPOUND INHIBITORS AGAINST DRUGGABLE TARGETS OF MALARIA: A COMPUTATIONAL APPROACH', 2nd Faculty Research Symposium, Mar 2022 |
| 'The DFT/TD-DFT study on benzothiazole based chemosensor to decipher anion sensing mechanism', Advances in Water Treatment and Management, Mar 2022 |
| 'Investigating diverse in silico methods to improve the success of antimalarial discovery.', Short-term course: Research interest in pure and applied sciences, Nov 2021 |
| 'Cancer and Drug Design', 2nd International Conference on Recent Trends in Computational Cancer Biology and COVID-19 , Jul 2021 |
| 'Exploration of novel natural compound inhibitors against PfDXR: A computational approach', DAE symposium on Current Trent in Theoretical Chemistry, Sep 2021 |
| 'QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY OF SKIN SENSITIZATION OF MICHAEL ACCEPTORS BASED ON QUANTUM CHEMICAL DESCRIPTORS', Additive Manufacturing and Advanced Materials (AM2) , Oct 2021 |
|
|
|