arpitayadav at csjmu.ac.in

Department of Chemistry
University Institute of Engineering & Technology
Chhatrapati Shahu Ji Maharaj University
Kanpur, India

Google Scholar

ResearchGate

UIET

Current and Former Lab Members

     

Left to Right: Prof. Sanjeev K. Singh (faculty at the Department of Bioinformatics, Alagappa University), Dr. Anamika Pandey (postdoctoral researcher at the ACTREC, Tata Memorial Centre, Navi Mumbai), Dr. Swati Jain (lecturer at the Pusa Institute of Technology, Delhi), and Sweta Sharma (Ph.D. Candidate, Dept. of Chemistry, CSJM University).

[Scroll to Top]

Publications

Peer-Reviewed

• Yadav, Veejendra K; Prasad, Dasari LVK; Yadav, Arpita; Yadav, Kedar. On the solvent‐and temperature‐driven stereoselectivity of the Diels–Alder cycloaddition reactions of furan with maleic anhydride and maleimide. Journal of Physical Organic Chemistry, e4131, 2020.

• Yadav, Veejendra; Prasad, Dasari LVK; Yadav, Arpita; Rao, Maddali LN. On the thermodynamic control of ring opening of 4-substituted 1, 3, 3-tris-carbethoxycyclobutene and the role of the C-3 substituent in masking the kinetic torquoselectivity. 2020.

• Abu-Saleh, Abd Al-Aziz A; Sharma, Sweta; Yadav, Arpita; Poirier, Raymond A. Role of Asp190 in the Phosphorylation of the Antibiotic Kanamycin Catalyzed by the Aminoglycoside Phosphotransferase enzyme: A Combined QM: QM and MD Study. The Journal of Physical Chemistry B, 124, 17, 3494-3504, 2020.

• Abu-Saleh, Abd Al-Aziz A; Awad, Ibrahim; Yadav, Arpita; Poirier, Raymond A. Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease. 2020.

• Omar, Ruchi; Sharma, Sweta; Yadav, Arpita. Cationic Antifungal Peptides May Cluster Ergosterols to Weaken Fungal Cell Membrane. 2020.

• Sharma, Sweta; Yadav, Arpita. Gingerol Derivatives as 14α-demethylase Inhibitors: Design and Develop-ment of Natural, Safe Antifungals for Immune-compromised Patients. Letters In Drug Design & Discovery, 17, 000-000, 2020.

• Sharma, Sweta; Awad, Ibrahim E; Yadav, Arpita; Poirier, Raymond A. Molecular level investigation of curcumin self-assembly induced by trigonelline and nanoparticle formation. Applied Nanoscience, 10, 11, 3987-3998, 2020.

• Abu-Saleh, Abd Al-Aziz A; Awad, Ibrahim E; Yadav, Arpita; Poirier, Raymond A. Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations. Physical Chemistry Chemical Physics, 22, 40, 23099-23106, 2020.

• Awad, Ibrahim E; Abu-Saleh, Abd Al-Aziz A; Sharma, Sweta; Yadav, Arpita; Poirier, Raymond A. High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein. Journal of Biomolecular Structure and Dynamics, 14-Jan, 2020.

• Yadav, Veejendra; Yadav, Arpita. Activation energy and NBO interaction approaches to the determination of the relative resonance acceptor strengths of CN, NO, COMe, CHO and NO 2 groups from the ring-opening of 1, 2-benzo-3-carbomethoxycyclobutenes. 2019.

• Yadav, Arpita. On the Relative Resonance-Acceptor Abilities. 2019.

• Omar, Ruchi; Yadav, Arpita. The Remarkable Cationic Peptides: A Boon to Pharmaceutical Sciences?. Journal of Pharmacy & Pharmaceutical Sciences: A Publication of The Canadian Society For Pharmaceutical Sciences, Societe Canadienne Des Sciences Pharmaceutiques, 21, 1, 60-72, 2018.

• Yadav, Veejendra; Prasad, Dasari LVK; Yadav, Arpita; Rao, Maddali LN. On the conrotatory ring opening of 3-carbomethoxycyclobutene vis-à-vis 3-carbomethoxy-1, 2-benzocyclobutene and the predominant inward opening of 3-dimethylaminocarbonyl-1, 2-benzocyclobutene. 2018.

• Sharma, Sweta; Yadav, Arpita. Marine Sponge Derived Cyclic Peptides for Removal of Mercury. Asian Journal of Chemistry, 30, 8, 2018.

• Yadav, Arpita; Prasad, Dasari LVK; Yadav, Veejendra. An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes. 2017.

• Omar, Ruchi; Yadav, Arpita. A mechanistic study of anti-HIV activities of antifungal peptides. Canadian Journal of Chemistry, 95, 6, 633-640, 2017.

• Omar, Ruchi; Sharma, Sweta; Yadav, Veejendra K; Yadav, Arpita. Peptides as Pharmaceutical Leads: A Mechanistic Based Exploration Through Molecular Modeling and Docking Studies. 2017.

• Yadav, Arpita; Sharma, Sweta; Yadav, Veejendra Kumar. Non-covalent carriage of anticancer agents by humanized antibody trastuzumab. Journal of Molecular Modeling, 22, 5, 112, 2016.

• Omar, Ruchi; Sharma, Sweta; Yadav, Arpita. Peptides as Antifungal, Antibacterial and Immunomodulatory Agents. 2016.

• Banerjee, Antara; Sayeh, Naser; Nasrolahi Shirazi, Amir; Tiwari, Rakesh; Parang, Keykavous; Yadav, Arpita. Arginine-rich Cyclic Peptides Enhance Cellular Delivery of Anticancer Agents: Molecular Insights. Letters In Drug Design & Discovery, 13, 7, 591-604, 2016.

• Shukla, Prakhar; Sharma, Sweta; Yadav, Arpita; Yadav, Veejendra K. Synergistic Pharmacological Effects of Phytochemicals Derived from Ginger, Garlic and Tulsi. International Journal of Pharmaceutical Sciences and Research, 6, 12, 4967, 2015.

• Banerjee, Antara; Patel, Praveen Bhai; Sachan, Sadhana; Yadav, Arpita. Self Assembling, Stimuli Responsive, Surfactant-like Cyclic Amphiphilic Peptides. Journal of Applied Chemical Science International, 29-38, 2015.

• Banerjee, Antara; Patel, Praveen Bhai; Beni, Yousef; Shirazi, Amir Nasrolahi; Parang, Keykavous; Yadav, Arpita. Biocompatible, biodegradable peptides for heavy metal toxicity removal. Journal of Applied Chemical Science International, 144-153, 2015.

• Yadav, Arpita; Krishna, Abhay. In silico design of a dual TPR/TxS inhibitor for venous thromboembolism and related cardiovascular diseases. Canadian Journal of Chemistry, 92, 4, 284-292, 2014.

• Sayeh, Naser; N Shirazi, Amir; Oh, Donghoon; Sun, Jiadong; Rowley, David; Banerjee, Antara; Yadav, Arpita; K Tiwari, Rakesh; Parang, Keykavous. Amphiphilic triazolyl peptides: Synthesis and evaluation as nanostructures. Current Organic Chemistry, 18, 20, 2665-2671, 2014.

• Yadav, Arpita; Patel, Praveen Bhai; Bhaskar, Dhruv; Banerjee, Antara; Sachan, Sadhana. Behaviour of Biosurfactant Iturin A at Liquid-Liquid Interface. Asian Journal of Chemistry, 26, 21, 2014.

• Banerjee, A; Yadav, A. Self-assembling cyclic systems as drug carriers. Applied Nanoscience, 3, 6, 515-528, 2013.

• Mandal, Dindyal; Tiwari, Rakesh K; Shirazi, Amir Nasrolahi; Oh, Donghoon; Ye, Guofeng; Banerjee, Antara; Yadav, Arpita; Parang, Keykavous. Self-assembled surfactant cyclic peptide nanostructures as stabilizing agents. Soft Matter, 9, 39, 9465-9475, 2013.

• Nasrolahi Shirazi, Amir; Tiwari, Rakesh Kumar; Oh, Donghoon; Banerjee, Antara; Yadav, Arpita; Parang, Keykavous. Efficient delivery of cell impermeable phosphopeptides by a cyclic peptide amphiphile containing tryptophan and arginine. Molecular Pharmaceutics, 10, 5, 2008-2020, 2013.

• Krishna, Abhay; Yadav, Arpita. Lead compound design for TPR/COX dual inhibition. Journal of Molecular Modeling, 18, 9, 4397-4408, 2012.

• Sonker, M; Yadav, A. Conformationally Controlled Mechanistic Aspects of BACE 1 Inhibitors. Central Nervous System Agents In Medicinal Chemistry (Formerly Current Medicinal Chemistry-Central Nervous System Agents), 12, 1, 28-37, 2012.

• Banerjee, A; Yadav, A. In silico design of a peptidomimetic carrier for levodopa. International Journal of Biomedical Science: IJBS, 7, 1, 44, 2011.

• Yadav, Arpita; Sonker, Minakshi. In Silico Design of Preventive Drugs for Alzheimer’s Disease. Alzheimer's Disease Pathogenesis-Core Concepts, Shifting Paradigms and Therapeutic Targets, 2011.

• Banerjee, Antara; Yadav, Arpita. Cyclic Peptidomimetic Lead Compounds to Reduce Neurotoxicity and Associated Oxidative Stress in Alzheimer’s Disease. International Journal of Biomedical Science: IJBS, 6, 3, 216, 2010.

• Banerjee, A; Yadav, A. Mechanistic aspects of transport antibiotics. European Journal of Medicinal Chemistry, 45, 5, 1799-1804, 2010.

• Yadav, A; Awasthi, A; Rao, NK. Mechanistic aspects of benzothiazepines: A class of antiarrhythmic drugs. European Journal of Medicinal Chemistry, 44, 1, 6-Jan, 2009.

• Yadav, A; Sonker, M. Perspectives in designing anti aggregation agents as Alzheimer disease drugs. European Journal of Medicinal Chemistry, 44, 10, 3866-3873, 2009.

• Rao, Nishi K; Yadav, Arpita; Singh, Sanjeev Kumar. An ab initio quantum mechanical drug designing procedure: application to the design of balanced dual ACE/NEP inhibitors. Journal of Molecular Modeling, 15, 12, 1447-1462, 2009.

• Jain, Swati; Yadav, Arpita. An Ab Initio Study of At2 Antagonists. Chemical Biology & Drug Design, 71, 3, 271-277, 2008.

• Awasthi, Anamika; Yadav, Arpita. Phenylalkylamines as calcium channel blockers. Journal of Chemical Sciences, 119, 5, 565-570, 2007.

• Jain, Swati; Yadav, Arpita. Ab Initio Study of Non‐Peptidic Antihypertensives. Chemical Biology & Drug Design, 69, 4, 251-257, 2007.

• Nishizawa, Mugio; Asai, Yumiko; Iwamoto, Yoshihiro; Yadav, Arpita; Imagawa, Hiroshi. P-97 C-Ring Formation of Sterol Biosynthesis is Not Concerted Reaction. International Symposium On The Chemistry of Natural Products, 2006, 2006.

• Awasthi, Anamika; Yadav, Arpita. The pH-controlled antiarrhythmic action of dihydropyridines. 2006.

• Yadav, Arpita; Singh, Sanjeev Kumar. Common binding mode for structurally and chemically diverse non-nucleosidic HIV-1RT inhibitors. Journal of Molecular Structure: THEOCHEM, 723, 3-Jan, 205-209, 2005.

• Awasthi, Anamika; Yadav, Arpita. Pharmacophoric features and Ca 2+ ion holding capacity of verapamil. Bioorganic & Medicinal Chemistry Letters, 15, 24, 5412-5415, 2005.

• Nishizawa, Mugio; Yadav, Arpita; Iwamoto, Yoshihiro; Imagawa, Hiroshi. Experimental and theoretical approaches into the C-and D-ring problems of sterol biosynthesis. Hydride shift versus C–C bond migration due to cation conformational changes controlled by the counteranion. Tetrahedron, 60, 41, 9223-9234, 2004.

• Yadav, Arpita; Singh, Sanjeev Kumar. Threshold interaction energy of NRTI's (2′-deoxy 3′-substituted nucleosidic analogs of reverse transcriptase inhibitors) to undergo competitive inhibition. Bioorganic & Medicinal Chemistry Letters, 14, 10, 2677-2680, 2004.

• Nishizawa, Mugio; Yadav, Arpita; Imagawa, Hiroshi; Sugihara, Takumichi. The C-and D-ring problems of sterol biosynthesis: hydride shift versus carbon-carbon bond migration due to conformational changes controlled by counteranion. Tetrahedron Letters, 44, 19, 3867-3870, 2003.

• Yadav, Arpita; Singh, Sanjeev Kumar. Pharmacophoric features of nucleosidic HIV-1RT inhibitors. Bioorganic & Medicinal Chemistry, 11, 8, 1801-1807, 2003.

• Nishizawa, Mugio; Yadav, Arpita; Imagawa, Hiroshi; Sugihara, Takumichi. C-and D-Ring problem in sterol biosynthesis: The first conformational calculation by considering counteranion. Nippon Kagakkai Koen Yokoshu, 83, 2, 765, 2003.

• Jeyaraj, Duraiswamy A; Yadav, Arpita; Yadav, Veejendra K. The directional changes in torsion angles alone after complexation of the carbonyl oxygen with a prototypical cation such as H+ predict the facial selectivity of substituted cyclohexanones. An ab initio investigation. Tetrahedron Letters, 38, 25, 4483-4486, 1997.

• Yadav, Arpita; Singh, Vinod Kumar. The antineoplastic behaviour of nitrosoureas: an ab initio study. Journal of Molecular Structure: THEOCHEM, 389, 2-Jan, 191-198, 1997.

• Yadav, Arpita; Yadav, Veejendra Kumar. An ab initio study of anticonvulsants. Journal of Molecular Structure: THEOCHEM, 315, 245-251, 1994.

• Yadav, Arpita; Poirier, Raymond A. Photoisomerization of rhodopsin and bacteriorhodopsin: an ab initio study. Journal of Photochemistry and Photobiology A: Chemistry, 58, 2, 191-199, 1991.

• Yadav, Arpita; Jackson, Richard M; Holbrook, J John; Warshel, Arieh. Role of solvent reorganization energies in the catalytic activity of enzymes. Journal of The American Chemical Society, 113, 13, 4800-4805, 1991.

• Hwang, JK; Chu, ZT; Yadav, A; Warshel, A. Simulations of quantum mechanical corrections for rate constants of hydride-transfer reactions in enzymes and solutions. The Journal of Physical Chemistry, 95, 22, 8445-8448, 1991.

• Poirier, RA; Peterson, MR; Yadav, A. MUNGAUSS, Chemistry Department, Memorial University of Newfoundland. St. John’s, Newfoundland, 1990.

• Yadav, Veejendrak K; Yadav, Arpita; Poirier, Raymond A. Some periodic trends in organic compounds containing O, S, Se, and Te: An ab initio study. Journal of Molecular Structure: THEOCHEM, 186, 101-116, 1989.

• Poirier, Raymond A; Yadav, Arpita. An ab initio study of the conformational change around the 6-s-bond in a retinal analogue. Chemical Physics Letters, 156, 1, 122-124, 1989.

• Yadav, Arpita; Poirier, Raymond A. Conformation around the 12-s bond in an analogue of retinal: An ab initio study. Chemical Physics Letters, 164, 1, 68-72, 1989.

• Yadav, Arpita. A study of AB initio computational techniques and their application to cis-trans photoisomerization of retinal analogs. 1989.

• Yadav, Arpita; Surján, Péter R; Poirier, Raymond A. Energy, geometry and valence: The influence of sulfur d-orbital exponent. Journal of Molecular Structure: THEOCHEM, 165, 4-Mar, 297-307, 1988.

• Poirier, Raymond A; Yadav, Arpita; Surján, Peter R. A preliminary ab initio investigation of retinal analogs. Journal of Molecular Structure: THEOCHEM, 167, 4-Mar, 321-329, 1988.

• Poirier, Raymond A; Yadav, Arpita; Surján, Péter R. Effect of protonation on the ground state properties of retinal analogs: an ab-initio study. Canadian Journal of Chemistry, 65, 4, 892-897, 1987.

Preprints/Chapters/Theses

• Rao, Nishi K; Singh, Sanjeev K; Jain, Swati; Sonker, Minakshi; Banerjee, Antara; Awasthi, Anamika; Krishna, Abhay; Yadav, Arpita. Challenges in multi target drug designing and development of an accurate designing procedure.

• Ye, Guofeng; Banerjee, Antara; Yadav, Arpita; Parang, Keykavous. Supplementary Information Self-Assembled Surfactant Cyclic Peptide Nanostructures as Stabilizing Agents.

• Patel, Praveen Bhai; Sharma, Sweta; Yadav, Arpita. Current Status of Eco-friendly Techniques for Heavy Metal Toxicity Removal from Polluted Soil and Water.

• Yadav, Arpita. Self-assembling Bio-compatible Systems.

• Sharma, Sweta; Yadav, Arpita. Curcumin and pipernonaline to curb diabetes the natural way: A molecular modeling, docking and dynamics simulation study.

[Scroll to Top]

Strategies in Design of Alzheimer's Disease Drugs

Available on Amazon for ₹4,522

[Scroll to Top]