SALEEM JAVED

Dynamic Associate Professor with extensive expertise in computational and theoretical chemistry, honed at Jamia Millia Islamia. Proven track record in molecular docking and simulations, coupled with strong analytical skills. Passionate about advancing research in medicinal chemistry and fostering student engagement through innovative teaching methods.

• Central purchase officer of the University
• Assistant Dean student welfare
• Associate Dean ABACUS (UP Gov.) of the University
• Assistant Nodal Officer of the examination
• Former Guest House in-charge of the University
• Assistant Superintendent of examination
• Student advisor

• GSLET, 2006
• GATE, 2007, 223, 95.2%
• CSIR-NET (JRF), 2008
• GATE, 2008, 288, 95.47%
• UGC JRF- CSIR-UGC NET, 2015, 67

• INTERNATIONAL UNION OF CRYSTALLOGRAPHY (IUCr) SCHOLARSHIP FOR MASTERS IN CRYSTALLIZATION AND CRYSTALLOGRAPHY, USA
• LA-FACTORIA SCHOLARSHIP, SPAIN FOR MASTERS PROGRAM
• COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH, INDIA JUNIOR RESEARCH FELLOWSHIP FOR Ph.D PROGRAM
• COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH, INDIA SENIOR RESEARCH FELLOWSHIP FOR Ph.D PROGRAM
• MHRD, INDIA FELLOWSHIP FOR Ph.D PROGRAM

Ø Member, Editorial Board of American Journal of Applied Chemistry (2018-)

Ø Academic Experience-2 Visiting

Ø Department of Chemistry, University of Durham, Durham UK

Ø Laboratory of “Professor Judith A.K. Howard, CBE, FRS, 13 November 2011

Ø National/International Committee Work:

Ø Member, Board of Study of Institute of H. Science Dr. B. R. Ambedkar University, Agra, India 2013-2022.

• Member of IUPAC
• Life member of American Peptide Society
• Life member Indian National Science Congress
• Former member of British Crystallographic Association, UK
• Former member of RSC

• Spectroscopic, Molecular Docking and Quantum computational studies of 2, 4-dinitrophenyl hydrazine, S Sharma, A Kumar, K Garima, N Siddiqui, MW Murtuza, M Zaid, In Silico Research in Biomedicine, 100221, 2026
• Synthesis, Crystal Structure Analysis, Quantum Computation, Molecular Docking, and Molecular Dynamics Simulation Studies on 2‐(2‐phenylazo)‐anilino‐4, 6‐di‐tert‐butyl‐phenol, P Bhardwaj, A Kumar, P Komal, R Singh, H Arora, S Javed, A Rajput, ChemistrySelect, 11 (2), e04380, 2026
• Comprehensive Characterization of dl-Valine: Molecular Structure, Vibrational Analysis, Biological Implication and Molecular Dynamics Simulation, K Garima, M Kumar, S Ahmad, K Khatoon, S Savita, A Ali, H Arora, Journal of Computational Biophysics and Chemistry, 25 (9), 1351-1373, 2026
• Structure, Reactivity, and Protein Binding in Cyanuric Acid revealed by DFT Spectroscopy and Molecular Simulations, F Khan, S Alima, S Danish, M Zaid, W Murtuza, M Sharma, S Alvi, In Silico Research in Biomedicine, 100120, 2025
• Experimental and Quantum Computational Analysis of 4-Carboxyphenylboronic Acid, along with Spectroscopic Investigation, Hirshfeld Surface Analysis, S Savita, VSJ Reeda, A Kumar, MW Murtuza, M Sharma, M Zaid, In Silico Research in Biomedicine, 100092, 2025
• STRUCTURAL, ELECTRONIC, AND PHARMACOLOGICAL EXPLORATION OF ADDE USING DFT, NBO, RDG, AND MOLECULAR DOCKING SIMULATIONS, A Jahan, T Fatima, MW Murtuza, M Sharma, M Zaid, N Siddiqui, S Javed, In Silico Research in Biomedicine, 100091, 2025
• Computational and Spectroscopic Investigation of Dl‐Methionine as a Potential Anti‐Breast Cancer Agent, VSJ Reeda, P Divya, A Manikandan, R Suja, N Siddiqui, M Aljohani, ChemistrySelect, 10 (38), e02748, 2025
• DFT, Spectroscopic, and Molecular Modeling Studies of Allopsoralen (Bakuchicin) for Biological Applications, Himanshu, A Aftab, M Shaheer, N Garg, I Jan, K Althubeiti, N Siddiqui, ChemistrySelect, 10 (33), e00901, 2025
• Experimental, spectroscopic analysis, DFT and molecular docking studies of pyridine based biologically active anti-fungal drug derivative of para-benzoquinone and benzimidazole, M Sharma, S Savita, K Wadhwa, V Mishra, S Javed, KR Ranjan, AK Rathi, Journal of Molecular Structure, 1338, 142212, 2025
• Exploring the binding energies of new pyrazoline derivatives to DNA/BSA: antifungal, antioxidant, MD simulations and TD-DFT studies, R Mehandi, C Twala, S Ahmedi, M Rana, Nouman, S Javed, N Manzoor, Journal of Biomolecular Structure and Dynamics, 1-31, 2025
• Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design, M Shaheer, N Garg, A Aftab, Himanshu, I Jan, S Alvi, A Kumar, N Siddiqui, BMC chemistry, 19 (1), 197, 2025
• Investigating the catalytic properties of dinuclear Schiff base copper (II) complex in the reduction of nitro aromatics and dyes, A Taha, N Farooq, N Singh, M Shaheer, S Javed, MA Malik, AA Hashmi, Tetrahedron, 134798, 2025
• Development and characterization of novel Schiff base-thiazole derivatives: Exploring antimicrobial activity through spectroscopic analysis, DFT calculations, and molecular …, M Sharma, S Savita, K Wadhwa, V Mishra, S Javed, KR Ranjan, AK Rathi, Journal of Molecular Structure, 1331, 141568, 2025
• Theoretical and Experimental Insights into the Chemical Properties of L‐Alanine (2‐Aminopropionic Acid), AN PV, AS T, S Savita, M Shahid, A Alarifi, N Siddiqui, S Javed, A Kumar, ChemistrySelect, 10 (23), e00367, 2025
• Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA], T Amna Sherin, PV Abdul Nazar, S Savita, M Shahid, N Siddiqui, S Javed, BMC chemistry, 19 (1), 151, 2025
• Probing the chemical landscape of 3, 4-dichloro-1, 2, 5-thiadiazole: DFT calculations and biological activity insights, A Aftab, M Shaheer, N Garg, Himanshu, I Jan, S Savita, M Shahid, Spectroscopy Letters, 58 (5), 465-486, 2025
• Exploring the bioactive potential of 3-hydroxy-3-phenyl-isoindolin-1-one: A DFT-based computational study, S Danish, S Alima, Sidrat, M Arman, F Khan, N Haq, N Siddiqui, S Javed, Analytical Chemistry Letters, 1-18, 2025
• Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis, N Azum, KA Alzahrani, MTS Chani, MA Rub, HM Marwani, S Javed, Journal of Biomolecular Structure and Dynamics, 1-14, 2025
• Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties, P Divya, VSJ Reeda, AAJ Ranchani, R Shahidha, R Suja, S Javed, ChemistrySelect, 10 (20), e00863, 2025
• Quantum chemical computational insights into interaction of Gold (III) complex nanoparticles with piperazine derivative compound-prediction of biological sensing activities, S Kumaran, S Sakthivel, R Rajesh, S Javed, V Vetrivelan, Journal of the Indian Chemical Society, 102 (5), 101671, 2025
• Anti-inflammatory properties of allylic sulfone derivative: In vitro and in silico investigations using DFT and molecular dynamics, S Kumar, R Choudhary, G Khanum, SM Ansari, SM Ali, G Kour, S Javed, Journal of Molecular Structure, 142429, 2025
• 1, 3, 4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling, R Mehandi, C Twala, S Ahmedi, A Fatima, K ul Islam, M Rana, R Sultana, Journal of Biomolecular Structure and Dynamics, 43 (4), 1723-1755, 2025
• Structural insights and ADMET analysis of CAFI: hydrogen bonding, molecular docking, and drug-likeness in renal function enhancers, P Divya, VSJ Reeda, P Rajkumar, AAJ Ranchani, R Shahidha, M Shahid, BMC chemistry, 19 (1), 36, 2025
• Spectroscopic, quantum computational, molecular dynamic simulations, and molecular docking investigation of the biologically important compound-2, 6-diaminopyridine, S Savita, A Fatima, P Bhattacharya, A Saral, N Haq, S Muthu, BL Sahu, Spectroscopy Letters, 58 (2), 195-213, 2025
• Synthesis and mechanistic studies of 4-aminoquinoline-Isatin molecular hybrids and Schiff's bases as promising antimicrobial agents, M Shakir, A Ali, S Lakshmi, M Garg, HTA Almuqdadi, I Irfan, M Kamthan, European Journal of Medicinal Chemistry, 283, 117127, 2025
• Quantum chemical treatment, electronic energy in various solvents, spectroscopic, molecular docking and dynamic simulation studies of 2-amino-N-(2-chloro-6-methylphenyl …, NL Verma, S Kumar, M Kumar, J Pal, D Sharma, RSK Lalji, M Chahal, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 326, 125263, 2025
• Computational and biological evaluation of naphthofuran-based scaffold as an anti-inflammatory agent, G Khanum, SM Ansari, R Choudhary, G Kour, V Gupta, S Javed, Z Ahmed, Journal of Molecular Structure, 1321, 139989, 2025
• Comprehensive analysis of 2, 5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrole: X-ray crystal structure, spectral, computational, molecular properties, docking studies, molecular …, VSJ Reeda, P Divya, AAJ Ranchani, A Manikandan, S Alvi, R Ali, Journal of Molecular Structure, 1321, 140062, 2025
• Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2‐(1‐Methyl‐2‐Oxoindolin‐3‐Ylidene) Malononitrile Using Noncovalent …, M Arman, M Javed, Sidrat, MS Danish, S Alima, M Haider, M Nadeem, ChemistrySelect, 10 (8), e202405338, 2025
• Synthesis, In Vitro, and In Silico Approach to Quinoline-Arylsulfonate Derivatives as Antimicrobial Agents: DFT, Molecular Docking, and ADMET Studies, S Samreen, S Khatoon, S Javed, N Raj, N Manzoor, A Inam, Synthesis, 57 (04), 784-799, 2025
• Comprehensive analysis of indole-2-carboxylic acid as an antioxidant drug: Spectroscopic, quantum chemical, topological and molecular docking studies, VSJ Reeda, JNC Mishma, P Divyab, N Haq, S Muthu, N Siddiqui, S Javed, Bulletin of the Chemical Society of Ethiopia, 39 (4), 763-780, 2025
• Exploring DL-2-aminobutyric acid: DFT analysis and spectroscopic characterization, S Goyal, N Garg, S Savita, M Shahid, N Siddiqui, S Javed, Spectroscopy Letters, 1-17, 2025
• Synthesis, crystal structure, quantum computational, biological study, molecular docking and molecular dynamic simulations investigations on 2, 2′-((1, 4-phenylenebis …, A Kumar, A Fatima, M Shahid, I Verma, P Sharma, H Arora, S Javed, Journal of Molecular Structure, 1319, 139300, 2025
• Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation, S Savita, VS Jeba Reeda, N Siddiqui, H Arora, S Khilari, M Shahid, Spectroscopy Letters, 58 (1), 113-129, 2025
• Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1, 8-naphthalic anhydride, VS Jeba Reeda, JN CheerlinMishma, P Divya, R Suja, A Manikandan, Spectroscopy Letters, 58 (1), 57-77, 2025
• Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design, N Siddiqui, S Javed, P Divya, M Shahid, 2025
• Quantum computational, spectroscopic analysis, and molecular docking studies of 2-chloroethyl benzene, K Garima, S Savita, JNC Mishma, VSJ Reeda, S Muthu, N Siddiqui, Discover Chemistry, 1 (1), 54, 2024
• Unlocking the enigma: spectroscopic insights, molecular modelling, molecular docking, simulation and MMPBSA analysis of L-ornithine, C Kumari, S Savita, VSJ Reeda, M Shahid, N Siddiqui, S Javed, Journal of Molecular Liquids, 414, 126108, 2024
• A comprehensive investigation of (E)-2, 4-Dimethyl-6-(((2-(Phenylthio) phenyl) imino) methyl) phenol (2PTALD): Synthesis, crystal structure, and computational insights with …, M Kumar, S Ahmad, VSJ Reeda, H Arora, M Shahid, S Muthu, N Siddiqui, Journal of Molecular Structure, 1315, 138761, 2024
• Quantum Chemical, Molecular Docking, and Dynamics Simulation Studies of 2, 6‐Pyridinedimethanol, A Fatima, N Siddiqui, A Saral, M Shahid, S Javed, ChemistrySelect, 9 (44), e202402072, 2024
• DFT, molecular docking, molecular dynamics simulation, and Hirshfeld surface analysis of 2-phenylthioaniline, S Ahmad, M Kumar, K Garima, A Ali, H Arora, S Muthu, S Javed, Polycyclic Aromatic Compounds, 44 (9), 5876-5898, 2024
• Multifaceted investigation of Sulfamerazine: Insights from computational methods, experimental techniques, and molecular simulations, S Ahmad, VSJ Reeda, K Aziz, H Arora, M Kumar, K Garima, A Ali, Journal of Molecular Structure, 1312, 138554, 2024
• Spectrophotometric, quantum chemical and molecular docking investigations of 4H-1-benzopyran-derived Pd (II) complexes, T Arora, K Garima, V Kumar, S Javed, M Azam, SI Al-Resayes, N Agnihotri, Bulletin of the Chemical Society of Ethiopia, 38 (5), 1311-1327, 2024
• Spectroscopic, computational, molecular docking and dynamics simulations studies of 4-amino-3-hydroxyNaphthalene-1-sulfonic acid (ANSA), HK Pathan, A Fatima, P Garg, S Muthu, A Yadav, N Siddiqui, M Ali, Polycyclic Aromatic Compounds, 44 (6), 3787-3806, 2024
• Vibrational spectra, molecular structure, electronic, pharmaceutical and bonding nature of (4S)-4-(3, 4-dihydroxyphenyl)-1, 2, 3, 4-tetrahydroisoquinoline-7, 8-diol-anti …

Citations: 2093, h index: 28, i10 index: 61

1. Central purchase officer of the University

2. Assistant Dean student welfare

3. Associate Dean ABACUS (UP Gov.) of the University

4. Assistant Nodal Officer of the examination

5. Former Guest House in-charge of the University

6. Assistant Superintendent of examination

7. Student advisor

Symposia Proceedings

1. Titled “Spin-Crossover FeII Complexes of Nonplanar Tridentate Ligands: An Overview”, 10th International Conference on Materials Chemistry Manchester, U.K. 4-4 July 2011

2. Titled: Effect of Counter ions and Solvent on Spin-Crossover Complexes of Pyridine- Pyrazol based Ligands”, IIT Kanpur home Symposium, IIT Kanpur India, April 2011- 07-11

3. Titled: SPIN-TRANSITION IN FeIIN6 COMPLEXES EFFECT OF COUNTER ANIONS. Iccmpp-2012. B. R. A. U (CENTRAL UNIVERSITY) LUCKNOW DEC 12-14 2012

Invited talk: In the International Conference on sustainable development in Chemistry, Department of Chemistry, Dr. Bhimrao Ambedkar University, Agra, Nov. 2019

Invited Lecture: College/University:St. John’s College, Agra, India- Group Theory 05 Jan. 2020 Department of Chemistry, Bipin Bihari College, Jhansi, UP Department of Chemistry, IBS, Khandari, Agra IET, Khandari, Agra JC Bose University, Faridabad

University Grants Commission-Sponsored Seminars/Refresher Courses:

Ø Faculty development Program Sponsored by Dr. Bhimrao Ambedkar University, Agra from 24 Sep. to 30 Sep. 2018

Ø Orientation Program UGC Sponsored University of Allahabad 4 Jan 2018 to 1 Fe. 2018

Ø Refresher Course inChemistry, UGC-Academic Staff College, Schoolof Chemistry, Central University of Rajasthan for 15 days 2016

Ø Quality Improvement Program in IIT Kanpur for 7 days in 2015

Conferences/Symposia/ Workshops

1. CrystEngComm Symposium Chemistry Centre, London, UK 4 November 2011

Chemical Crystallography Group Autumn Meeting entitled 'Dealing with Difficult Problems', University of Harwell, Didcot Parkway, UK, 16th of November 2011.

2. IIT Kanpur home Symposium, IIT Kanpur India, April 2011-07-11.

3. Celebration of Chemistry (International Year of Chemistry 2011) @ IITK, Department of Chemistry IIT Kanpur, India ( December 3-5 2011)

4. CHEMFEST-2011 (April 16, 2011) (An In-House Symposium of the Department of Chemistry, IIT Kanpur).

5. Golden Jubilee Chemistry Conference Molecules, Supramolecules and Materials (MSM 1-3 October, 2010) Indian Institute of Technology Kanpur, India.

6. RSC/CRSI IIT Kanpur SYMPOSIUM on the CHEMICAL SCIENCES (13th September 2010), Indian Institute of Technology Kanpur India.

1. International Conference on sustainable development in Chemistry, Department of Chemistry, Dr. Bhimrao Ambedkar University, Agra, Nov. 23-27, 2019.

6. CHEMFEST-2009 (October 31 Chemistry, IIT Kanpur, India