Hem Nileshkumar Naik

@svnit.ac.in

Research Scholar at Department of Chemistry
Sardar Vallabhbhai National Institute of Technology

Hem Nileshkumar Naik


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https://researchid.co/hemnnaik

RESEARCH, TEACHING, or OTHER INTERESTS

Chemistry, Materials Science, Pharmacology, Toxicology and Pharmaceutics, Environmental Chemistry
14

Scopus Publications

165

Scholar Citations

8

Scholar h-index

7

Scholar i10-index

Scopus Publications

  • Nitrosamines in Pharmaceuticals and the Environment: Genotoxic Impurities, Detection Strategies, and Developmental Health Risks
    Uday Shashikumar, Hem Nikhilesh Naik, Jayashree E. Veerabhadra, Vimalkumar Krishnamoorthi, Pei-Chien Tsai, Po-Chin Huang, Yi-Hsun Chen, Smita Jauhari, Yuan-Chung Lin, Vinoth Kumar Ponnusamy, Gopalakrishnan Kumar
    Current Pollution Reports, 2026
  • The potential of Dalbergia sissoo: exploring its phytochemical diversity, pharmacological and biomass applications
    Hem N. Naik, Bhadresh Chabhadiya, Ramavatar Meena, Smita Jauhari
    Phytochemistry Reviews, 2026
  • Assessment of novel 1,2,3,4-tetrahydroquinoline-triazole hybrids compounds as inhibitors of E. coli DNA GyraseB: in vitro and in silico investigation
    Bhadreshkumar K. Chabhadiya, Hem N. Naik, Bhavika A. Mohite, Iqrar Ahmad, Harun Patel, Abdel-Basit Al-Odayni, Ramavatar Meena, Dhanji Rajani, Smita Jauhari
    Journal of Biomolecular Structure and Dynamics, 2026
    Ten novel 1,2,3,4-tetrahydroquinolone-triazole compounds (denoted as 6a-6j) were synthesized using click chemistry. These compounds were thoroughly characterized using various analytical techniques, such as FT-IR, mass spectrometry,1H NMR, and 13C NMR. To gather a deeper understanding regarding structural properties of the synthesized compounds, we conducted Density Functional Theory (DFT) studies employing the B3LYP/6-311G (d,p) methodology. These calculations allowed us to evaluate important properties such as the HOMO-LUMO energy gap, chemical potential (µ), electrophilicity (ω), chemical hardness (η), dipole moment (Debye), and total energy (a.u.) for the synthesized hybrids. Moving on to the practical application of these hybrids, we evaluated in vitro antimicrobial inhibitory potential against two gram-positive and two gram-negative strains, and three fungal strains. Obtained outcomes revealed a range of antibacterial activity, with some compounds exhibiting excellent to moderate efficacy. Compounds 6b and 6i showed a very good result with a MIC of 12.5 μg/mL compared to standard Ciprofloxacin (MIC 25 μg/mL), demonstrating strong antibacterial activity against E. coli among the 6a-6j compounds. Furthermore, in silico docking validated our compounds' interaction with E. coli DNA gyrase B. Further, a 200 ns simulation revealed that the promising compounds maintained stability within the binding cavity, with RMSD values below 3 Å, and exhibited reduced structural fluctuations compared to the Apo protein, as evidenced by lower average RMSF values in the ligand-protein complexes. Additionally, an in silico ADME study assessed the drug-likeness of the hybrids, offering insights for future drug development.
  • In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
    Aviral Shah, Kathan Desai, Ajaykumar Bhanusali, Shikha Agrawal, Khushbu Patel, Nilesh Naik, Anuj Thakar, Hem Naik, Dilip Kanjariya, Naved Malek, Smita Jauhari, Yogesh Kadam, Bhavesh Patel, Ankit B. Shah
    Scientific Reports, 2025
    A series of novel diphenylamine fluorinated chalcone derivatives ( B1 – B10 ) were synthesized and characterized using 1 H and 13 C NMR, IR, and MS, and purity was determined using HPLC. The compounds were evaluated for their antimicrobial, antimalarial, and anticancer activities, with Chloramphenicol, Griseofulvin, and 5-Fluorouracil serving as standard reference drugs. Notably, B6 exhibited excellent antifungal activity, comparable to that of the standard drug Griseofulvin. Compounds B3 and B5 showed strong antimalarial effects against Plasmodium falciparum . Both B3 and B5 exhibit substantial cytotoxicity against HeLa cells, with IC 50 values of 24.53 µg/ml for B5 and 32.42 µg/ml for B3 . These results clearly demonstrate that both compounds outperform the standard drug 5-Fluorouracil, establishing their strong potential as effective alternatives in cancer therapy. Molecular docking studies revealed that B3 and B6 effectively interacted with the active site of Falcilysin , while B5 and B7 showed favourable binding to proteins 6GUE and 2 × 7 F . Molecular dynamics simulations confirmed the stability of B3 and B6 with P. falciparum , while B5 and B3 exhibited promising interactions with 6GUE and 2X7F . These results suggest that compounds B3 and B5 are potential lead candidates for developing novel antimicrobial, antimalarial, and anticancer therapies.
  • Investigation of novel Tetrahydroisoquinoline derivatives as potent anti-lung cancer agents: In vitro and In silico studies
    Bhadreshkumar K. Chabhadiya, Hem N. Naik, Bhavika A. Mohite, Mohit Agrawal, Mohamed F. AlAjmi, Abha Meena, Ramavatar Meena, Mohammad Rizwan Alam, Smita Jauhari
    Journal of Molecular Structure, 2025
  • Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol 14α-Demethylase (CYP51)
    Dilip C. Kanjariya, Hem N. Naik, Meet J. Sherashiya, Yogesh T. Naliapara, Dhanji Rajani, Smita Jauhari
    Russian Journal of Bioorganic Chemistry, 2025
    Abstract Objective: A series of novel 5-chloropyridine oxalamide conjugates (IVa–IVl) were designed, synthesized, and evaluated for their in vitro and in silico antimicrobial activity, compared with standard drugs. Methods: The coupling of 2-((5-chloropyridin-2-yl)amino)-2-oxoacetic acid (II) with various ethyl and methyl esters of amino acids (IIIa–IIIi), including glycine, L-histidine, L-alanine, L-phenylalanine, L-valine, and L-tryptophan, was carried out using DIPEA as a base and HATU as a coupling agent to obtain the final targeted 5-chloropyridine oxalamide conjugates (IVa–IVl). Antimicrobial screening was performed using the MTT assay. Further, all hybrids (IVa–IVl) were geometry-optimized using Gaussian09, molecular docking was performed using AutoDock Tool 1.5.7, and in silico ADME analysis was conducted via the online SwissADME server. Results and Discussion: The novel 5-chloropyridine oxalamide conjugates (IVa–IVl) were characterized by IR, 1H, 13C NMR spectroscopy, and mass spectrometry, and screened against two Gram-negative and two Gram-positive bacterial strains, as well as three fungal strains. Compounds methyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)glycinate (IVb), methyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)tryptophanate (IVe), and methyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)phenylalaninate (IVl) exhibited the most potent antibacterial activity against E. coli, with MIC values of 25 μg/mL. Compounds ethyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)glycinate (IVa), methyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)histidinate (IVc), and ethyl (2-((5-chloropyridin-2-yl)amino)-2-oxoacetyl)tryptophanate (IVd) exhibited the most potent antifungal activity against C. albicans with MIC values of 250 μg/mL. DFT analysis was performed using the B3LYP/6-311G(d,p) basis set to determine quantum chemical parameters, frontier molecular orbitals (FMO), and molecular electrostatic potential (MEP) of all synthesized compounds (IVa–IVl). Moreover, molecular docking studies revealed that compounds (IVa–IVl) could bind to the active sites of E. coli DNA gyrase (1KZN) and C. albicans sterol 14α-demethylase (CYP51) (5TZ1), forming hydrogen bonds with key active-site amino acid residues. Conclusions: The synthesized hybrids exhibited potent to moderate activity against Gram-positive and Gram-negative bacterial strains, as well as fungal pathogens. This was further supported by molecular docking and ADME analysis, suggesting their potential as promising lead compounds for the development of future antimicrobial drugs.
  • LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
    Hem N. Naik, Dilip Kanjariya, Shahnaz Parveen, Iqrar Ahmed, Abha Meena, Harun Patel, Ramavatar Meena, Smita Jauhari
    Scientific Reports, 2024
    Belonging to the Fabaceae family, Dalbergia sissoo, a versatile plant, has gained prominence for its potent medicinal attributes, especially antipyretic, anti-inflammatory, and cardioprotective properties, as well as the use of its leaf juice in cancer treatment. Despite these recognized applications by natives and tribals, comprehensive insight into its biological activities and chemical composition remains limited. This study aimed to explore the cytotoxic potential of sequentially extracted leaf extracts from Dalbergia sissoo using various solvents, aiming to unveil the array of phytochemicals through LC–MS profiling. Among the extracts evaluated, the extract employing methanol:water extracting media (HN-2) appeared with the most remarkable results in both phytochemical diversity and biological activity. Furthermore, in vitro results of HN-2's in vitro anticancer efficacy were confirmed through in silico molecular docking and molecular dynamics simulation. These analyses demonstrated its ability to inhibit C-ABL kinase within leukemia K562 cells, directing that Dalbergia sissoo leaves serve as a bioactive agent reservoir. Consequently, this suggests that the Dalbergia sissoo plant is a potential source of bioactive compounds that can be used as a precursor for developing new cancer inhibitors, mainly targeting leukemia.
  • Design, Synthesis, and Evaluation of Quinoline-1,2,3-Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment
    Bhadreshkumar K. Chabhadiya, Hem N. Naik, Bhavika A. Mohite, Iqrar Ahmad, Yogesh Naliapara, Dhanji Rajani, Mohd Sajid Ali, Harun Patel, Smita Jauhari
    Chemistryselect, 2024
    Novel Quinoline‐triazole hybrid derivatives (9 a–9 l) were designed and synthesized via click reaction methodology to develop lead compounds with good antibacterial and antifungal potency. Synthetic compounds have been characterized using 1H NMR, 13C NMR, and mass spectrum analysis. In‐vitro antibacterial activity against two gram‐positive and two gram‐negative strains and in‐vitro antifungal activity against three different strains were performed for the synthesized compounds. Compounds 9 a, 9 d, and 9 i exhibited potent inhibition activity against S. aureus ranging from MIC=12.5–50 μg/mL, and compounds 9 a, 9 c, 9 d, 9 e, 9 f, 9 j, and 9 l exhibited potent inhibition activity against C. albicans fungal strains ranging from MFC=250–500 μg/mL. Molecular docking study of C. albicans Sterol 14α‐demethylase (CYP51) protein (PDB ID:5TZ1) and S. aureus tyrosyl‐tRNA synthetase (PDB ID: 1JIJ) was performed to understand the mechanism of action through which these derivatives work. In silico studies of Hybrid 9 d demonstrated strong hydrogen bonding and π–π interactions with Tyr64, Phe233, and Phe228 in line with the co‐crystals SB‐239629 and VT1161 exhibiting favorable interactions that inhibits both bacterial and fungal strains.
  • Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening
    Ajayrajsinh R. Zala, Ramgopal Tiwari, Hem N. Naik, Iqrar Ahmad, Harun Patel, Smita Jauhari, Premlata Kumari
    Molecular Diversity, 2024
  • Synthesis of cefixime loaded PCL/HPMC blend nanoparticles: a controlled release study and in vitro anti-bacterial evaluation
    Yashvi Naik, Hem N. Naik, Jay Rai, Rushabh Shah, Smita Jauhari, Anand J. Patel
    Journal of Microencapsulation, 2024
    AIM To enhance cefixime's effectiveness and address drug delivery challenges like concentration at the site, dose, and time, present study investigated the impact of polymer blends on cefixime's in vitro release profile. METHODS Cefixime-loaded nanoparticles were prepared via a modified solvent evaporation method, forming a W/O/W double emulsion. Characterisation included FT-IR, zeta potential, TGA, TEM, and XRD, with in vitro studies and kinetic models used to analyse the release mechanism. RESULTS The PH-4 nanoparticle formulation (80:20 PCL/HPMC, 0.5% PVA) achieved an 81% loading rate, no adverse effects, and a controlled release of 84.66%±2.53 over 30 days. It showed stable physicochemical properties, with in vitro antibacterial tests revealing inhibition zones of 27.4 ± 2.12 mm for E. coli and 17.2 ± 2.23 mm for S. aureus at 12 hours. CONCLUSION Based on the findings, developed nanoparticulate system containing PCL/HPMC demonstrates its efficacy and safety as a controlled drug delivery method for antibiotics like cefixime.
  • Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach
    Hem N. Naik, Dilip Kanjariya, Shahnaz Parveen, Abha Meena, Iqrar Ahmad, Harun Patel, Ramavatar Meena, Smita Jauhari
    Journal of Biomolecular Structure and Dynamics, 2024
  • α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an in vitro and in silico investigation
    Dilip C. Kanjariya, Hem N. Naik, Meet J. Sherashiya, Yogesh T. Naliapara, Iqrar Ahmad, Harun Patel, Dhanji Rajani, Smita Jauhari
    Journal of Biomolecular Structure and Dynamics, 2024
  • Environmentally benign plant-based polymeric organogel for wastewater treatment
    Hem N. Naik, Dilip Kanjariya, Naved Malek, Ramavatar Meena, Smita Jauhari
    Journal of Molecular Liquids, 2023
  • Design and synthesis of novel 1,2,3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
    Ajayrajsinh R. Zala, Hem N. Naik, Iqrar Ahmad, Harun Patel, Smita Jauhari, Premlata Kumari
    Journal of Molecular Structure, 2023

RECENT SCHOLAR PUBLICATIONS

  • Assessment of novel 1,2,3,4-tetrahydroquinoline-triazole hybrids compounds as inhibitors of E. coli DNA GyraseB: in vitro and in silico investigation
    BK Chabhadiya, HN Naik, BA Mohite, I Ahmad, H Patel, AB Al-Odayni, ...
    Journal of Biomolecular Structure and Dynamics 44 (1), 283-299 , 2026
    2026
  • The potential of Dalbergia sissoo : exploring its phytochemical diversity, pharmacological and biomass applications
    HN Naik, B Chabhadiya, R Meena, S Jauhari
    Phytochemistry Reviews 25 (1), 803-820 , 2026
    2026
  • Investigation of novel Tetrahydroisoquinoline derivatives as potent anti-lung cancer agents: In vitro and In silico studies
    BK Chabhadiya, HN Naik, BA Mohite, M Agrawal, MF AlAjmi, A Meena, ...
    Journal of Molecular Structure 1341, 142574 , 2025
    2025
    Citations: 1
  • In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
    A Shah, K Desai, A Bhanusali, S Agrawal, K Patel, N Naik, A Thakar, ...
    Scientific Reports 15 (1), 18928 , 2025
    2025
    Citations: 8
  • An ultrasound-assisted synthesis of novel Thiazole-pyrimidine hybrids: in-vitro PPA enzyme inhibition, DFT analysis, Molecular docking, MD simulation
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, MR Alam, ...
    2025
  • Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol …
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, D Rajani, ...
    Russian Journal of Bioorganic Chemistry 51 (2), 827-849 , 2025
    2025
  • α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an in vitro and in silico investigation
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, I Ahmad, H Patel, ...
    Journal of Biomolecular Structure and Dynamics 42 (23), 12788-12805 , 2024
    2024
    Citations: 19
  • Synthesis of cefixime loaded PCL/HPMC blend nanoparticles: a controlled release study and in vitro anti-bacterial evaluation
    Y Naik, HN Naik, J Rai, R Shah, S Jauhari, AJ Patel
    Journal of Microencapsulation 41 (8), 844-855 , 2024
    2024
    Citations: 3
  • Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment
    BK Chabhadiya, HN Naik, BA Mohite, I Ahmad, Y Naliapara, D Rajani, ...
    ChemistrySelect 9 (36), e202402221 , 2024
    2024
    Citations: 14
  • Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach
    HN Naik, D Kanjariya, S Parveen, A Meena, I Ahmad, H Patel, R Meena, ...
    Journal of Biomolecular Structure and Dynamics 42 (10), 5415-5427 , 2024
    2024
    Citations: 25
  • Design and synthesis of pyrrolo[2,3- d ]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening
    AR Zala, R Tiwari, HN Naik, I Ahmad, H Patel, S Jauhari, P Kumari
    Molecular Diversity 28 (3), 1681-1695 , 2024
    2024
    Citations: 16
  • LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
    HN Naik, D Kanjariya, S Parveen, I Ahmed, A Meena, H Patel, R Meena, ...
    Scientific reports 14 (1), 73 , 2024
    2024
    Citations: 23
  • Environmentally benign plant-based polymeric organogel for wastewater treatment
    HN Naik, D Kanjariya, N Malek, R Meena, S Jauhari
    Journal of molecular liquids 387, 122659 , 2023
    2023
    Citations: 13
  • Design and synthesis of novel 1, 2, 3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
    AR Zala, HN Naik, I Ahmad, H Patel, S Jauhari, P Kumari
    Journal of Molecular Structure 1285, 135493 , 2023
    2023
    Citations: 43

MOST CITED SCHOLAR PUBLICATIONS

  • Design and synthesis of novel 1, 2, 3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
    AR Zala, HN Naik, I Ahmad, H Patel, S Jauhari, P Kumari
    Journal of Molecular Structure 1285, 135493 , 2023
    2023
    Citations: 43
  • Dalbergia sissoo phytochemicals as EGFR inhibitors: an in vitro and in silico approach
    HN Naik, D Kanjariya, S Parveen, A Meena, I Ahmad, H Patel, R Meena, ...
    Journal of Biomolecular Structure and Dynamics 42 (10), 5415-5427 , 2024
    2024
    Citations: 25
  • LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
    HN Naik, D Kanjariya, S Parveen, I Ahmed, A Meena, H Patel, R Meena, ...
    Scientific reports 14 (1), 73 , 2024
    2024
    Citations: 23
  • α-Amylase and mycobacterium-TB H37Rv antagonistic efficacy of novel pyrazole-coumarin hybrids: an in vitro and in silico investigation
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, I Ahmad, H Patel, ...
    Journal of Biomolecular Structure and Dynamics 42 (23), 12788-12805 , 2024
    2024
    Citations: 19
  • Design and synthesis of pyrrolo[2,3- d ]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening
    AR Zala, R Tiwari, HN Naik, I Ahmad, H Patel, S Jauhari, P Kumari
    Molecular Diversity 28 (3), 1681-1695 , 2024
    2024
    Citations: 16
  • Design, Synthesis, and Evaluation of Quinoline‐1,2,3‐Triazole Hybrids as CYP51 Inhibitors: In Silico Study and In Vitro Antimicrobial Assessment
    BK Chabhadiya, HN Naik, BA Mohite, I Ahmad, Y Naliapara, D Rajani, ...
    ChemistrySelect 9 (36), e202402221 , 2024
    2024
    Citations: 14
  • Environmentally benign plant-based polymeric organogel for wastewater treatment
    HN Naik, D Kanjariya, N Malek, R Meena, S Jauhari
    Journal of molecular liquids 387, 122659 , 2023
    2023
    Citations: 13
  • In vitro and in silico evaluation of fluorinated diphenylamine chalcone derivatives as potential antimalarial and anticancer agents
    A Shah, K Desai, A Bhanusali, S Agrawal, K Patel, N Naik, A Thakar, ...
    Scientific Reports 15 (1), 18928 , 2025
    2025
    Citations: 8
  • Synthesis of cefixime loaded PCL/HPMC blend nanoparticles: a controlled release study and in vitro anti-bacterial evaluation
    Y Naik, HN Naik, J Rai, R Shah, S Jauhari, AJ Patel
    Journal of Microencapsulation 41 (8), 844-855 , 2024
    2024
    Citations: 3
  • Investigation of novel Tetrahydroisoquinoline derivatives as potent anti-lung cancer agents: In vitro and In silico studies
    BK Chabhadiya, HN Naik, BA Mohite, M Agrawal, MF AlAjmi, A Meena, ...
    Journal of Molecular Structure 1341, 142574 , 2025
    2025
    Citations: 1
  • Assessment of novel 1,2,3,4-tetrahydroquinoline-triazole hybrids compounds as inhibitors of E. coli DNA GyraseB: in vitro and in silico investigation
    BK Chabhadiya, HN Naik, BA Mohite, I Ahmad, H Patel, AB Al-Odayni, ...
    Journal of Biomolecular Structure and Dynamics 44 (1), 283-299 , 2026
    2026
  • The potential of Dalbergia sissoo : exploring its phytochemical diversity, pharmacological and biomass applications
    HN Naik, B Chabhadiya, R Meena, S Jauhari
    Phytochemistry Reviews 25 (1), 803-820 , 2026
    2026
  • An ultrasound-assisted synthesis of novel Thiazole-pyrimidine hybrids: in-vitro PPA enzyme inhibition, DFT analysis, Molecular docking, MD simulation
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, MR Alam, ...
    2025
  • Design, Synthesis, and Antimicrobial Evaluation of Novel 5-Chloropyridine Oxalamide Conjugates as In Vitro and In Silico Inhibitors of E. coli DNA Gyrase and C. albicans Sterol …
    DC Kanjariya, HN Naik, MJ Sherashiya, YT Naliapara, D Rajani, ...
    Russian Journal of Bioorganic Chemistry 51 (2), 827-849 , 2025
    2025