Kishan Prabhu Haval

Scopus Publications

Exploring quinazolinone linked 1,4-disustituted mono- and bis-1,2,3-triazole derivatives: A combined synthetic, anticancer, and molecular docking study
Shyam V. Londhe, Shubham M. Sulakhe, Shriram B. Pawar, Abhishek K. Khanzode, Somesh S. Salunke, Sneha Rochlani, Prafulla B. Choudhari, Kishan P. Haval
Journal of Molecular Structure, 2026
Quinoline-integrated bis-triazole molecular hybrids: synthesis, in vitro, docking, and ADMET evaluation for antimalarial and antimicrobial potentials
Shubham M. Sulakhe, Shyam V. Londhe, Sneha Rochlani, Prafulla B. Choudhari, Madhurima V. Kolkar, Prashant P. Dixit, Suresh G. Vedpathak, Kishan P. Haval
Journal of Molecular Structure, 2026
Exploring the Potential of Coumarins against the Flavoenzyme DprE1 for Anti-TB Activity: Insights from Molecular Docking, In silico Druglikeness, ADMET, MD Simulations, MMGBSA, and DFT Studies
Swaranjali Pawar, Rutika Patil, Somdatta Chaudhari, Kishan Haval, Deepak Mahuli, Ashok Aspatwar, Prafulla Choudhari, Yasinalli Tamboli
Current Enzyme Inhibition, 2026
Introduction:: Tuberculosis (TB), also known as the "white death", is a highly infectious and deadly disease caused by Mycobacterium tuberculosis. This study employed highthroughput computational screening to identify potential inhibitors of DprE1. At the molecular level, DprE1 emerges as a critical player in the battle against TB. Methods:: Coumarins from the Zinc15 database were screened, and docking revealed ZINC000002148091, ZINC000002149141, ZINC000002150525, and ZINC000002151830 as top hits based on strong binding affinity against DprE1 (PDB: 4P8L). Validation was performed through re-docking, confirming the reliability of the performed protocol. Results:: The hits exhibited satisfactory druglikeness and pharmacokinetic profiles and proved nonmutagenic in the AMES test. Molecular dynamics (MD) simulations showed stable proteinligand interactions over 100 ns, with compounds consistently occupying the binding pocket, as observed in the docking study. MMGBSA analysis indicated tight binding. Density functional theory (DFT) calculations provided insight into electronic structure and reactivity. discussion: Overall, this comprehensive computational approach identified promising coumarin- based hits against DprE1, offering the potential for TB treatment. It underscores the need for further exploration through in vitro and in vivo studies to validate their efficacy and safety. conclusion: Computational analysis indicated that coumarin-based compounds can be explored for the development of potential DprE1 inhibitors. Targeting DprE1 can be an excellent strategy for the development of antitubercular compounds.
Synthesis, Anticancer Evaluation, and Molecular Docking of Triazolylmethyl-Dihydroquinazolinyl Benzoate Derivatives as Potential PARP-1 Inhibitors
Shyam V. Londhe, Pornima N. Gund, Shriram B. Pawar, Somesh S. Salunke, Somdatta Chaudhari, Anita V. Malusare, Prafulla B. Choudhari, Kishan P. Haval
Chemistry and Biodiversity, 2026
Quinazolinone derivatives have emerged as promising scaffolds in medicinal chemistry due to their broad spectrum of biological activities, including anticancer potential. Incorporation of triazole rings through click chemistry has further boosted the pharmacological relevance of such compounds, due to the triazole's stability, bioisosterism, and ability to engage in key interactions with biological targets. Motivated by these properties, a library of 24 triazolylmethyl‐dihydroquinazolinyl benzoate (TDB) derivatives ( 7a – x ) was synthesized using a click chemistry strategy, starting from anthranilamide and phthalic anhydride. The structures of the synthesized compounds were established through IR, 1 H NMR, 13 C NMR, and HRMS spectral analysis. The anticancer potential of all derivatives was evaluated by using SRB assay, with compounds 7j and 7q displaying notable activity, with GI 50 values of 22 and 48 µg/mL, respectively. In addition, compounds 7a , 7e , 7f , 7l , 7u , 7v , and 7x displayed moderate activity, with GI 50 values ranging from 58 to 77 µg/mL. In addition, molecular docking studies were performed using poly(ADP‐ribose) polymerase‐1 as the target enzyme, and the results confirmed that the TDB derivatives exhibited strong binding affinity. Furthermore, molecular dynamics simulations were conducted to evaluate the stability of the docked complexes, specifically for compounds 7j and 7q , which confirmed that the TDB derivatives formed stable interactions with poly(ADP‐ribose) polymerase‐1.
Design, Synthesis, and Evaluation of Triazolyl Quinoline Derivatives as Potential Antimalarial Agents
Amruta N. Bhagat, Rajubai D. Bakale, Shyam V. Londhe, Shriram B. Pawar, Somesh S. Salunke, Rahul A. More, Avadhut P. Jadhav, Prafulla B. Choudhari, Ravibhushan S. Kulkarni, Kishan P. Haval
Chemistry and Biodiversity, 2025
The present study aims to develop novel antimalarial and antimicrobial agents by synthesizing a series of 25 triazolyl quinoline carboxylate derivatives via azide–alkyne 1,3‐dipolar cycloaddition, starting from isatin and p ‐fluoroacetophenone. Structural characterization was performed using IR, 1 H NMR, 13 C NMR, and mass spectrometry. The synthesized hybrids were evaluated for their in vitro antimalarial activity against the chloroquine‐sensitive Plasmodium falciparum 3D7 strain. Among them, compounds 6e , 6h , and 6i exhibited notable potency, with IC 50 values ranging from 1.364 to 1.518 µM, underscoring their potential as promising antimalarial candidates. Furthermore, compounds 6g , 6h , 6m , and 8a demonstrated broad‐spectrum antimicrobial activity, while 6d , 6e , 6h , 8c , 8h , and 8k showed strong antioxidant potential through effective OH and DPPH radical scavenging. In silico ADME profiling using SwissADME and DeepPK revealed favorable pharmacokinetic properties and compliance with Lipinski's rule of five, suggesting good oral bioavailability. Density functional theory (DFT) calculations provided insights into the electronic structures, and molecular docking studies confirmed strong binding interactions with P. falciparum falcipain‐2 protease. Collectively, these findings highlight the therapeutic promise of this compound class as multifunctional agents targeting malaria and microbial infections.
Quinazolinone-linked triazole conjugates: Synthesis, biological evaluation, and in silico studies
Udhav V. Mhetre, Amruta N. Bhagat, Shyam V. Londhe, Somesh S. Salunke, Rahul A. More, Sanket S. Rathod, Prafulla B. Choudhari, Kishan P. Haval
Journal of Molecular Structure, 2025
Design, synthesis and molecular docking study of novel quinoline–triazole molecular hybrids as anticancer agents
Rajubai D. Bakale, Amruta N. Bhagat, Udhav V. Mhetre, Shyam V. Londhe, Sanket S. Rathod, Prafulla B. Choudhari, Kishan P. Haval
Journal of Molecular Structure, 2025
A series of novel thirty-three quinoline-triazole molecular hybrids were designed and synthesized via Copper catalyzed azide-alkyne cycloaddition (CuAAC) strategy. The in-vitro anticancer activity of the synthesized compounds was screened against human breast cancer MCF-7 cell line. Among these, compounds 6h, 8i, 8l and 8n have displayed superior anticancer activity (IC 50 values 0.39–3.65 μg/mL) than standard drug Doxorubicin (IC 50 value 3.69 μg/mL). Whereas, compounds 6b, 8d, 8f, 8h, 8m and 8o have displayed moderate anticancer activity with IC 50 values ranging from 5.52 to 11.49 μg/mL. Drug-likeness and ADMET profiling revealed favorable properties, and DFT studies confirmed promising electronic characteristics. Molecular docking indicated strong binding to CDK2 with affinities of -9.7 to -10 kcal/mol, supporting their potential as therapeutic candidates.
In vitro and in silico exploration of newly synthesized triazolyl- isonicotinohydrazides as potent antitubercular agents
Rajubai D. Bakale, Pramod S. Phatak, Sanket S. Rathod, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Ravibhushan S. Kulkarni, Kishan P. Haval
Journal of Biomolecular Structure and Dynamics, 2025
In the present study, we have reported the synthesis of novel isoniazid-triazole derivatives (4a-r), via the click chemistry approach. The synthesized isoniazid-triazole derivatives have potent in vitro antitubercular activity against the Mycobacterium tuberculosis (MTB) H37Rv strain. Among these compounds, 4b, 4f, 4g, 4j, 4k, 4m, 4o, 4p, and 4r were found to be the most active ones with a MIC value of 0.78 μg/mL. This activity is better than ciprofloxacin (MIC value = 1.56 μg/mL) and ethambutol (MIC value = 3.12 μg/mL). The compounds, 4a, 4c, 4d, 4e, 4h, 4i, 4l, and 4n have displayed activity equal to ciprofloxacin (MIC value = 1.56 μg/mL). The cytotoxicity of the active isoniazid-triazole derivatives was studied against RAW 264.7 cell line by MTT assay at 25 μg/mL concentration and no toxicity was observed. Moreover, in-vitro results were supported by in-silico studies with the known antitubercular target (PanK). The drug-likeness, density functional study, molecular docking, and molecular dynamics simulation studies of isoniazid-triazole derivatives validated the ability to form a stable complex with Pantothenate kinase (PanK), which will result in inhibiting the Pantothenate kinase (PanK). Therefore, the results obtained indicate that this class of compounds may offer candidates for future development, and positively provide drug alternatives for tuberculosis treatment.Communicated by Ramaswamy H. Sarma
Synthesis, in silico and in vitro assessment of new quinazolinone tethered triazole derivatives as anticancer agents
Shyam V. Londhe, Pornima N. Gund, Abhishek K. Khanzode, Shubham M. Sulakhe, Kavita S. Chavan, Prafulla B. Choudhari, Atish T. Paul, Kishan P. Haval
Synthetic Communications, 2025
A new series of quinazolinone–triazole hybrids (5a–q) was synthesized via Cu(I)-catalyzed azide–alkyne cycloaddition. O-Propargylation of compound 1 afforded intermediate 2, which underwent CuAAC with azidobenzenes (3a–q), followed by condensation with anthranilamide to yield the target molecules in good yields. Structures were confirmed by standard spectroscopic techniques. Anticancer evaluation against MCF-7 cells (MTT assay) identified 5a, 5n, and 5o as the most active derivatives, with IC<sub>50</sub> values of 17.21, 20.23, and 14.92 μM, respectively. Docking studies showed strong binding affinities toward CDK2, supported by key hydrogen-bonding and hydrophobic interactions. A 100 ns molecular dynamics simulation further validated the stable binding of the 5o–CDK2 complex. Overall, the study introduces a novel class of quinazolinone–triazole derivatives with promising CDK2-targeted anticancer potential, highlighting 5o as a lead candidate for further optimization.
Design, synthesis and molecular docking study of novel triazole–quinazolinone hybrids as antimalarial and antitubercular agents
Udhav V. Mhetre, Nitin B. Haval, Giribala M. Bondle, Sanket S. Rathod, Prafulla B. Choudhari, Jyothi Kumari, Dharmarajan Sriram, Kishan P. Haval
Bioorganic and Medicinal Chemistry Letters, 2024
Design, synthesis and antitubercular assessment of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives
Rajubai D. Bakale, Shubham M. Sulakhe, Sanghratna L. Kasare, Bhaurao P. Sathe, Sanket S. Rathod, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Kishan P. Haval
Bioorganic and Medicinal Chemistry Letters, 2023
Synthesis and evaluation of 1, 2, 3-triazole benzoate derivatives for inhibition of serine β-lactamases in extensively drug resistant pathogenic E. coli strains
Harshal S. Oman, Archana A. Kharat, Pramod S. Phatak, Kishan P. Haval, Jeetendra A. Kulkarni, Ganesh S. Kakde, Kiran R. Kharat, Dilip G. Kadam, Arun S. Kharat
European Journal of Medicinal Chemistry Reports, 2023
Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach
Sanket Rathod, Ketaki Shinde, Jaykedar Porlekar, Prafulla Choudhari, Rakesh Dhavale, Deepak Mahuli, Yasinalli Tamboli, Manish Bhatia, Kishan P. Haval, Abdullah G. Al-Sehemi, Mehboobali Pannipara
ACS Omega, 2023
Design and Synthesis of New 1,2,3-Triazole Hybrids Possessing Antitubercular and Antimicrobial Activities
Triazoles and their Uses, 2023
X-ray line profile analysis and magnetic and optical properties of FexZn0.95-xCr0.05O nanoparticles fabricated by sol-gel route
S. D. Balsure, M. Gurav, R. H. Kadam, K. P. Haval, R. M. Tigote, A. B. Kadam
Ceramica, 2022
Synthesis, antimicrobial screening, and docking study of new 2-(2-ethylpyridin-4-yl)-4-methyl-N-phenylthiazole-5-carboxamide derivatives
Sanghratna L. Kasare, Pornima N. Gund, Bhaurao P. Sathe, Pravin S. Patil, Naziya N. M. A. Rehman, Prashant P. Dixit, Prafulla B. Choudhari, Kishan P. Haval
Journal of the Chinese Chemical Society, 2021
Synthesis, antimicrobial evaluation and docking study of novel thiosemi-carbazone clubbed with 1,2,3-triazoles
Adinath D. Badar, Shubham M. Sulakhe, Mahesh B. Muluk, Naziya N. M. A. Rehman, Prashant P. Dixit, Prafulla B. Choudhari, Giribala M. Bondle, Kishan P. Haval
Current Bioactive Compounds, 2021
Design and synthesis of new indanol-1,2,3-triazole derivatives as potent antitubercular and antimicrobial agents
Pramod S. Phatak, Rajubai D. Bakale, Ravibhushan S. Kulkarni, Sambhaji T. Dhumal, Prashant P. Dixit, Vagolu Siva Krishna, Dharmarajan Sriram, Vijay M. Khedkar, Kishan P. Haval
Bioorganic and Medicinal Chemistry Letters, 2020
Novel isoniazid embedded triazole derivatives: Synthesis, antitubercular and antimicrobial activity evaluation
Pravin S. Patil, Sanghratna L. Kasare, Nitin B. Haval, Vijay M. Khedkar, Prashant P. Dixit, Estharla Madhu Rekha, Dharmarajan Sriram, Kishan P. Haval
Bioorganic and Medicinal Chemistry Letters, 2020
Synthesis of isoniazid-1,2,3-triazole conjugates: Antitubercular, antimicrobial evaluation and molecular docking study
Adinath D. Badar, Shubham M. Sulakhe, Mahesh B. Muluk, Naziya N. M. A. Rehman, Prashant P. Dixit, Prafulla B. Choudhari, Estharla Madhu Rekha, Dharmarajan Sriram, Kishan P. Haval
Journal of Heterocyclic Chemistry, 2020
Synthesis, Antimicrobial Evaluation, and Molecular Docking Study of New Thiazole-5-phenylpropenone Derivatives
P. S. Patil, S. L. Kasare, A. D. Badar, R. S. Kulkarni, P. P. Dixit, J. A. Kulkarni, P. B. Choudhari, K. P. Haval
Russian Journal of General Chemistry, 2020
Total synthesis of clausenain, a cyclic octapeptide and its analog for anticancer activity
Nirmala Shinde, Avinash Shridhar Dhake, Kishan Prabhu Haval, Sachin Kawaduji Bhosale
Indian Journal of Pharmaceutical Education and Research, 2020
Synthesis, anticancer and antimicrobial evaluation of new pyridyl and thiazolyl clubbed hydrazone scaffolds
Mahesh B. Muluk, Akash S. Ubale, Sambhaji T. Dhumal, Naziya N. M. A. Rehman, Prashant P. Dixit, Kiran K. Kharat, Prafulla B. Choudhari, Kishan P. Haval
Synthetic Communications, 2020
Synthesis and molecular docking studies of novel pyridine-thiazole-hydrazone conjugates as antimicrobial and antioxidant agents
Mahesh H. Muluk, Pravin S. Patil, Sanghratna L. Kasare, Ravibhushan S. Kulkarni, Prashant P. Dixit, Prafulla B. Choudhary, Kishan P. Haval
European Chemical Bulletin, 2020
Synthesis, antimicrobial, and antioxidant activities of new pyridyl- and thiazolyl-bearing carbohydrazides
Mahesh B. Muluk, Pramod S. Phatak, Shriram B. Pawar, Sambhaji T. Dhumal, Naziya N. M. A. Rehman, Prashant P. Dixit, Prafulla B. Choudhari, Kishan P. Haval
Journal of the Chinese Chemical Society, 2019
Synthesis, antimicrobial activity, and molecular docking study of formylnaphthalenyloxymethyl-triazolyl-N-phenylacetamides
Mahesh B. Muluk, Sambhaji T. Dhumal, Pramod S. Phatak, Naziya N. M. A. Rehman, Prashant P. Dixit, Prafulla B. Choudhari, Ramrao A. Mane, Kishan P. Haval
Journal of Heterocyclic Chemistry, 2019
Synthesis, Anticancer and Antimicrobial Evaluation of New (E)-N′-Benzylidene-2-(2-ethylpyridin-4-yl)-4-methylthiazole-5-carbohydrazides
Mahesh B. Muluk, Sambhaji T. Dhumal, Naziya N. M. A. Rehman, Prashant P. Dixit, Kiran R. Kharat, Kishan P. Haval
Chemistryselect, 2019
Synthesis, antitubercular evaluation and molecular docking studies of phthalimide bearing 1,2,3-triazoles
Pramod S. Phatak, Rajubai D. Bakale, Sambhaji T. Dhumal, Lalita K. Dahiwade, Prafulla B. Choudhari, Vagolu Siva Krishna, Dharmarajan Sriram, Kishan P. Haval
Synthetic Communications, 2019
Synthesis, Antimicrobial Evaluation, and Docking Studies of Substituted Acetylphenoxymethyl‐triazolyl‐N‐phenylacetamides
Pramod S. Phatak, Bhaurao P. Sathe, Sambhaji T. Dhumal, Naziya N. M. A. Rehman, Prashant P. Dixit, Vijay M. Khedkar, Kishan P. Haval
Journal of Heterocyclic Chemistry, 2019
Synthesis, characterization and biological evaluation of substituted 2-phenoxynicotinaldehydes as α-amylase inhibitors
Ravibhushan S. Kulkarni, Nitin B. Haval, Jeetendra A. Kulkarni, Prashant P. Dixit, Kishan P. Haval
European Chemical Bulletin, 2019
A concise account of the chemistry of valuable alkyl(methyl)maleic anhydrides
Narshinha Argade, Prashant Deore, Kishan Haval, Smita Gadre
Synthesis Germany, 2018
First total synthesis and biological screening of cyclic tetrapeptides from onychocola sclerotica
Der Pharma Chemica, 2015
Synthesis, characterization and anticancer screening of psammosilenin B: A cyclic octapeptide
Nirmala V. Shinde, Avinash S. Dhake, Kishan P. Haval
Asian Journal of Chemistry, 2015
Biological activities of cyclic peptides: An overview
Research Journal of Pharmaceutical Biological and Chemical Sciences, 2013
General strategy for the synthesis of natural and unnatural dialkylmaleic anhydrides
Kishan P. Haval, Narshinha P. Argade
Journal of Organic Chemistry, 2008
Synthesis of natural fimbrolides
Narshinha Argade, Kishan Haval
Synthesis, 2007
Cyanuric chloride: Trichloro-1,3,5-triazine
Kishan Haval
Synlett, 2006
Haval-Argade contrathermodynamic rearrangement of alkylidenesuccinimides to alkylmaleimides via the corresponding isoimides: A general approach to alkyl and dialkyl substituted maleimides
Kishan P. Haval, Narshinha P. Argade
Tetrahedron, 2006
Cyanuric chloride: Decent dehydrating agent for an exclusive and efficient synthesis of kinetically controlled isomaleimides
Kishan P. Haval, Santosh B. Mhaske, Narshinha P. Argade
Tetrahedron, 2006

Kishan Prabhu Haval

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Scopus Publications