Anjali Jha

EDUCATION

MSc in Organic Chemistry, B.Ed., PhD from BHU

RESEARCH INTERESTS

Green Synthetic Chemistry ,Activity studies and Solar cell application

Scopus Publications

Sonochemical Synthesis of Schiff Base of Substituted Benzoxazolone: A Quantum Chemical, Antibacterial Evaluation and Molecular Docking Study
Maria Sundari A. C. and Anjali Jha
Wiley
AbstractThe derivatives of benzoxazolone (BOA) have attracted a lot of interest because of their diverse pharmacological potential as therapeutic agents. In this work, we report an environmentally friendly synthetic method based on ultrasonication(US) as well as conventional method to prepare new BOA derivatives (M1–M4). Furthermore, the BOA derivatives were reacted with p‐nitro, p‐chloro, and p‐hydroxy anilines to get Schiff bases compounds (M5–M16). The results demonstrated that, in comparison to traditional approaches, the ultrasonication method had higher reaction kinetics and energy efficiency. Additionally, quantum chemical calculations and molecular docking studies were performed to understand the reaction mechanisms and evaluate the antibacterial potential of the synthesized compounds. The presence of electron‐withdrawing group at the para position of substituted anilines follows the trend ─NO2 > ─Cl > ─OH, leading to higher formation energies of the corresponding products as reflected in the progression of the reactions in the mechanistic studies. Further, the presence of a methyl group in benzoxazolone (BOA) enhances the binding interaction affinity with Escherichia coli, however on the basis of docking scores of nitro group containing (M5, M8, M11, and M14) compounds exhibited stronger interactions with the protein of E. coli, compared to the chlorine and hydroxyl groups. The docking results were also found consistent with in vitro results.


Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group
Anjali Jha, B. Rajesh Kumar, and RaviShankar Kumar Ch
Springer Science and Business Media LLC



Design, ultrasonic synthesis, antimicrobial activity and molecular docking studies of pyridine-2,6-dithiazole/dioxazole analogues
Maria Sundari A.C., Anjali Jha, Karteek Rao Amperayani, and V. Mohan Chand
Elsevier BV



New tetrazolopyrrolidine-1,2,3-triazole analogues as potent anticancer agents: design, synthesis and molecular docking studies
Siva Kumar Gandham, Amit A. Kudale, Tejeswara Rao Allaka, Kalyani Chepuri, and Anjali Jha
Springer Science and Business Media LLC



New benzothiazole and benzoxazole picolinamide conjugates as potential anti-cancer agents: Design, synthesis, molecular docking and anticancer studies
VR Krishnam Raju and Anjali Jha
Elsevier BV



Design and Synthesis of 2-Phenylindolizine Acetamides: Molecular Docking, in Vitro Antimicrobial and Anticancer Activity Evaluation
Siva Kumar Gandham, Anjali Jha, and Amit A. Kudale
Wiley
AbstractIn the present work, we synthesized a small library of 2‐phenylindolizine acetamide derivatives 7a–i and studied their biological activity. The synthesis was accomplished starting with easily available starting material phenacyl bromide 1 proceeding through the key intermediate 6‐methyl‐7‐nitro‐2‐phenylindolizine 4. All the compounds 7a–i were characterized using spectroscopy viz., 1H‐NMR, 13C NMR, FTIR, and mass spectrometry. Interestingly, 2‐phenylindolizine scaffolds 7c, 7f and 7g revealed a remarkable antibacterial activity against relevant organisms S. aureus, E. coli, S. pneumoniae, P. aeruginosa. The target compounds 7e and 7h showed excellent anticancer activity against Colo‐205 and MDA‐MB‐231 cell lines with IC50 values of 68.62, 62.91, 54.23 and 46.34 μM respectively. Additionally, all the 2‐phenylindolizine acetamide derivatives 7a–i were subjected to molecular docking prediction by Autodock 4.2. Compounds 7a, 7f and 7c exhibited very good hydrogen bonding amino acid interactions Asp83 (2.23 Å), Asp83 (2.08 Å), His74 (2.05 Å), His76 (1.71 Å), Ser80 (1.05 Å) with active site of Topoisomerase‐IV from S. pneumoniae (4KPE). Further, the compounds 7a–i have revealed acceptable ranges for drug‐likeliness properties upon evaluation using SwissADME for ADMET and physiochemical properties.


Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method
Ch Ravi Shankar Kumar, M Prasanti, Anjali Jha, and B Rajesh Kumar
IOP Publishing
Abstract Organic molecules have a profound impact on present-day technologies due to their structure, molecular interactions, ease of modification, and synthesis. The motivation of the present study is to synthesize a dielectric material at room temperature to accurately determine the optical properties the refractive index and dielectric constant and validate it using a computational method. Organic Schiff base compounds are synthesized in equimolar ratios with the host molecule Biphenyl-4-carboxaldehyde and guest molecules a family of distinct anilines using ultrasonication method. The advantages of this method over other conventional methods are a shorter reaction time, lower operating temperature, and easy work up with fewer amounts of solvents. Molecular aspects of synthesized Schiff bases were established by spectroscopic techniques i.e., IR, proton NMR and powdered x-ray diffraction methods showed that these results are consistent with the expected structure. Optical properties the refractive index and dielectric constant were recorded with a spectroscopic ellipsometer. Studies of computational methods provided optimized molecular structures with minimum energy with wavenumbers in agreement with recorded spectra. Quantum mechanical descriptors provide information on electronic and optical properties and help to visualize the corresponding changes in electron density using the Gaussian 16 package. The results of spectroscopic studies are in agreement with computed studies indicating that synthesized Schiff bases are active dielectric materials with major role of nitro compounds best suitable for optical and electronic properties with increased dielectric constant, refractive index and reduced energy.


New indazole–1,2,3–triazoles as potent antimicrobial agents: Design, synthesis, molecular modeling and in silico ADME profiles
Siva Kumar Gandham, Amit A. Kudale, Tejeswara Rao Allaka, Kalyani Chepuri, and Anjali Jha
Elsevier BV



Eco-friendly Synthesis of Indole Conjugated Chromeno[d]Pyrimidines as Anti-cancer Agents and their Molecular Modelling Studies
Venkata Rama Krishnam Raju Datla and Anjali Jha
Bentham Science Publishers Ltd.
Introduction: Many medicinally active new chemical entities depend on indole conjugated chromeno[d]pyrimidine derivatives as a building block. The synthesis of 4-(1H-indol-3-yl)-3,4- dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-dione 4 were achieved in the current study by treating 4- hydroxy-2H-chromen-2-one 1, indole aldehydes 2, and urea/thiourea 3 in the presence of L-proline. Methods: By adopting the above protocol, we were able to synthesize eight compounds, i.e. 4-(1Hindol- 3-yl)-3,4-dihydro-1H-chromeno[4,3-d]pyrimidine-2,5-diones (4a-4h), in the presence of Lproline as a catalyst in ethanol as solvent for 2-3 hours at 70-75°C with decent yields of 80-85%, and their structures were ascertained by various spectral techniques. They were further screened for their potentiality to inhibit cancer growth in HepG2 and MDA-MD-231 cells. Results: The scope of the synthesis of biological relevant Indole conjugated Chromeno[ d]Pyrimidines by three-component reaction (MCRs) process was investigated. The most optimised conditions obtained were 0.3 eq of L-proline for 2 hours at 70-75°C which gave the best yield (85%). The few advantages of this newly developed method are excellent yields, no metal catalyst, less toxic solvents, simple workup no chromatographic column purifications. On further screening for their anticancer activities, out of all, the compound 4b displayed noteworthy cytotoxicity with IC50 values of 8.1 and 9.2 μM against HepG2 and MDA-MD-231, respectively. Additionally, in silico studies also supported that compound 4b had favourable binding energy (-7.8 kcal/mol) when compared to the co-crystal ligand (LS5) in inhibiting the human cyclin-dependent kinase 2 (CDK2) protein. Conclusion: In conclusion, we have developed a simple, convenient, and efficient method for the synthesis of structurally diverse indole conjugated chromeno[d]pyrimidine analogues in the presence of L-proline as catalyst in ethanol as solvent with good yields. Further, the in vitro cytotoxic studies against HepG2 and MDA-MD-231 cells demonstrated that the synthesized compounds had good to reasonable activity, except for compound 4d.


Access to Imidazopyrazine Conjugated Benzamides as Potential Anticancer Agents
V. R. Krishnam Raju and A. Jha
Pleiades Publishing Ltd



Thermal tolerance role of novel polyamine, caldopentamine, identified in fifth instar Bombyx mori
Anugata Lima, Brinda Goda Lakshmi Didugu, Alekhya Rani Chunduri, Resma Rajan, Anjali Jha, and Anitha Mamillapalli
Springer Science and Business Media LLC



Experimental and Quantum Chemical Studies of Induced Liquid Crystal Textures
Ch. Ravi Shankar Kumar Kumar, M. Prasanti, and A. Jha
Asian Journal of Chemistry
Dynamics of molecular structures has its dependence on symmetry, topological defects, responsibility to shear, short range interatomic forces, interplay of thermal and potential energies in formation of supramolecular structures with mesophase. Computational studies emerged as sophisticated tool that deliver the functional aspects responsible in formation of these molecular structures. The article attempts induced textures and phase transition studies of synthesized compound from anilines and aldehydes. Infrared spectral studies infer shits in wavenumbers in formation of secondary aldemines with anilines and aldehydes. Polarizing optical microscope and differential scanning calorimetric studies were performed for observation of textures and confirmation of transition temperatures. Computational studies were performed for these compounds responsible for induced phases using 6-311++(d,p) with quantum mechanical descriptors. Studies revealed that reduced energy gap and high dipole moment is consequence of change in order of transition in synthesized compound responsible for induced phase.


Design and Synthesis of Benzoxepine–Based 1,2,3-Triazoles: Molecular Docking and in vitro Antimicrobial Activity Evaluation
Siva Kumar Gandham, Amit A. Kudale, Tejeswara Rao Allaka, and Anjali Jha
Wiley



A Mechanistic Approach on the Cs<inf>2</inf>CO<inf>3</inf> Mediated Synthesis of 4-Azaindole Analogues Bearing Pyridine-3-Carboxamide and 1-Phenylethanone
T. Atchuta Ramarao, Anjali Jha, and Anik Sen
Wiley



Efficient conversion of aldoximes into nitriles and ketoximes into amides using bis-morpholinophosphorylchloride
P. P. Raoa, Shaik Nowshuddina, Anjali Jhab, Leela Maheswara Raoa, Murali K Divia and M. N. Raoa
CSIR-National Institute of Science Communication and Policy Research (NIScPR)
Bis-morpholinophosphorylchloride (bmpc) has been identified as a new reagent to efficiently convert aldoxime into nitriles through dehydrogenation and ketoximes into amides through Beckmann rearrangement. When compared to other chlorophosphate reagents used earlier, which are liquids and irritating, bmpc is a non-irritating stable solid. In all the reactions, products are obtained in high yields and purity.


Electronic Properties of Aldehyde Complexes Using DFT for Electrooptical Activity
Marla Prasanti, Anjali Jha, and Ch. Ravi Shankar Kumar
Trans Tech Publications, Ltd.
Characterization of materials infer for physical and chemical properties that depend on its molecular structure. Structure of molecule has its dependence on respective electrons of molecule under consideration occupying their positions that correspond to changes in density of electrons. Many theories of its kind were developed to study density of electrons with roots from wavefunction method and electron density method. Wavefunction method has its dependence with linear combination of atomic orbitals, Born approximation, variational principle ,potential energy surfaces for development of Huckel theory, Hartree fock self-consistent theory. Electron density method includes Ab-intio method and density functional theory is possible with Kohenberbg-Kohn existence theorem and Kohn Sham formalism. Density functional studies has diverted attention of researches for properties dependent on structure with use of quantum mechanical descriptors that influence chemical reactivity of molecule forming complexes with properties responsible for electrooptical activity. In the present work complexes with p-anisaldehyde were studied with set of anilines using Gaussian 16 package with B3LYP method. Studies in present work were analyzed from computed infrared spectra responsible for formation of complexes with shifts in wavenumbers; quantum mechanical descriptors for electronic properties. A feature of study is that complexes with p-nitroaniline have greater tendency influence on electronic properties responsible for electrooptical activity due to electrophilic nature.


An Improved Scalable Preparation of the Antifungal Posaconazole
V. R. Krishnam Raju and Anjali Jha
Informa UK Limited
Posaconazole is a triazole-based fluorinated antifungal drug (Figure 1), approved by the US FDA in 2006 and sold under the brand names Noxafil and Posanol. As with any pharmacologically active ingredient, chemical impurities are a concern in bulk preparations of Posaconazole, and some of these impurities have been synthesized and characterized. Posaconazole exhibits activity against Candida species, Cryptococcus species, endemic mycoses (such as Coccidioides immitis, Histoplasma capsulatum, and Blastomyces dermatiditis), and Aspergillus species. Posaconazole is also used in transplantation complications. There are several literature reports of bulk syntheses of Posaconazole, but in all cases impurities have been observed. One of the typical literature reports indicates that Posaconazole can be synthesized by using 4-(4-(4-aminophenyl)piperazin-1-yl)phenol (KSM-1, Scheme 1) as a starting material. Our main objective is to reduce the impurities, improve the yield and reduce the cost of the preparation of Posaconazole. We have thus focused on the purity and synthetic route shown in Scheme 1, which is an improvement on a previous method. We protected KSM-1 by reaction with phenyl chloroformate, using sodium bicarbonate in dimethylformamide (DMF), to form Compound A (82%). In the second step Compound A was coupled with the hydrazide KSM-2 in the presence of triethylamine at 100 C to yield Compound B (78%). In the third step C-O bond formation occurred between Compound B and KSM-3 in dimethyl sulfoxide (DMSO) and aqueous sodium hydroxide at 45 C to yield Compound C (91%). The final step is debenzylation, using formic acid to afford Posaconazole in 84% yield (HPLC purity 99.66%). Summing up, we have described an improved bulk preparation of Posaconazole in very good yield and excellent purity. Notably, our method avoids the use of palladium on carbon for the debenzylation step. This lowers risks and costs and obviates the need to remove any palladium from the final product. We hope that our new preparation will lend itself well to the production of this important medication.


Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure-activity relationship studies
Vishnu Nayak Badavath, Akhil Kumar, Pralok K. Samanta, Siddhartha Maji, Anik Das, Galia Blum, Anjali Jha, and Anik Sen
Informa UK Limited
Abstract SARS-COV-2, the novel coronavirus and root of global pandemic COVID-19 caused a severe health threat throughout the world. Lack of specific treatments raised an effort to find potential inhibitors for the viral proteins. The recently invented crystal structure of SARS-CoV-2 main protease (Mpro) and its key role in viral replication; non-resemblance to any human protease makes it a perfect target for inhibitor research. This article reports a computer-aided drug design (CADD) approach for the screening of 118 compounds with 16 distinct heterocyclic moieties in comparison with 5 natural products and 7 repurposed drugs. Molecular docking analysis against Mpro protein were performed finding isatin linked with a oxidiazoles (A2 and A4) derivatives to have the best docking scores of −11.22 kcal/mol and −11.15 kcal/mol respectively. Structure-activity relationship studies showed a good comparison with a known active Mpro inhibitor and repurposed drug ebselen with an IC50 value of −0.67 μM. Molecular Dynamics (MD) simulations for 50 ns were performed for A2 and A4 supporting the stability of the two compounds within the binding pocket, largely at the S1, S2 and S4 domains with high binding energy suggesting their suitability as potential inhibitors of Mpro for SARS-CoV-2. Communicated by Ramaswamy H. Sarma


Triazole based isatin derivatives as potential inhibitor of key cancer promoting kinases- insight from electronic structure, docking and molecular dynamics simulations
Suvankar Ghosh, T. Atchuta Ramarao, Pralok K. Samanta, Anjali Jha, Priyadarshi Satpati, and Anik Sen
Elsevier BV



Screening donor and acceptor groups for organic azo-based dyes for dye sensitized solar cells
Dharmendra Biswal, Anjali Jha, and Anik Sen
Elsevier BV



Bis-morpholinophosphorylchloride, a novel reagent for the conversion of primary amides into nitriles
P. Purnachandra Rao, Shaik Nowshuddin, Anjali Jha, B. Leela Maheswara Rao, Murali K. Divi, and M.N.A. Rao
Elsevier BV



Occurrence of Steroidal Hormone in Environment
Rakesh Dutta, Shahnaz Ahmed, and Anjali Jha
Elsevier



Dft studies of distinct anilines with p-hydroxycinnamic acids for antioxidant profile
Ch. Ravi S. Kumar, Anjali Jha, and Sri Deepthi
Bentham Science Publishers Ltd.
Background: Life style and jobs in current situations have generated increased free radicals such as hydroxyl (OH•) and superoxide (O2•) radicals, thereby increasing stress in humans. Interest in search of antioxidants that trap these free radicals has increased to relieve stress. β-carotene (provitamin A), ascorbic acid (vitamin C), tocopherol or vitamin E, Trolox; butyl hydroxy toluene and phenolic compounds are the well-known antioxidants. Several methods evaluate the antioxidant property existing in natural substances (medicinal plants and agri-food products) and synthetic compounds (2-methyl-3- (pyrrolidin-2-ylideneamino) quinazolin-4 (3H) –one and 3,3'- (1,4- phenylenebis (methanylylidene)) bis (azanylylidene) (2-methyl-quinazolin-4 (3H) -one). Objective: The objective of this study is to focus on complexes with p-hydroxycinnamic acids to trap free radicals in a greener way. Method: Spectroscopic shifts and structural studies were employed to attribute electronic properties responsible for antioxidant profile. Spectroscopic shifts in wavenumbers were attributed with Fourier Transform Infrared Spectra (FTIR) and Fourier Transform Raman spectra (FT Raman Spectra). Structural studies were performed with Gaussian package, electron density method the B3LYP method, basis set 6-31(d) for attributing electronic properties responsible for antioxidant profile. Result: Interpretation of FTIR spectra revealed spectroscopic shifts in wavenumbers in all the complexes responsible for bonding. Further, studies confirmed the formation of complex with reduced intensities in Raman spectra. Computational studies revealed enhancement in molecular and electronic properties responsible for antioxidant power. Conclusion: Studies revealed that complex with p-nitroaniline contribute to greater acceptor and donor power responsible for antioxidant power. These higher powers suggest the best antiradicals to trap free radicals.


An investigation on thermal behaviour of Sevelamer Carbonate and non-isothermal decarboxylation kinetics using TGA to obtain activation energy and pre-exponential factor
K Mahendran, Anjali Jha, Ravikiran Aliada, Sudhakar Vakkala, and Ravibabu Batna
IOP Publishing
Abstract Sevelamer carbonate (SC) is a phosphate binder used to treat chronic kidney disease patients to remove excess phosphate. It is an insoluble drug and thus cannot be absorbed into the systemic circulation, so the in vivo bioequivalence studies cannot be performed. The USFDA, therefore, recommends in vitro phosphate binding tests and API-sameness tests to show the interchangeability of generic variants of the sevelamer carbonate tablets. The API-sameness mentions a variety of physicochemical characteristics including carbonate content. In this work, we studied the decarboxylation characteristics using thermal techniques (DSC &amp; TGA). We have determined the activation energy and pre-exponential factor (Arrhenius parameters-Ea and A) that of the decarboxylation using nonisothermal kinetics of decarboxylation in combination with a well-accepted Coats-Redfern model-fitting method. A total of 13 different models were tested of solid-state reaction in which the second-order model suits best with an excellent correlation of 0.9926. The resultant values of the Ea and A are 25 kcal/mol and 1.23007 × 1012 Sec-1, respectively. The comparison of decarboxylation activation energy values may offer additional assurance on the API-sameness, in addition to comparing carbonate content alone.


Charge transfer interactions of p-azoxyanisole complexes for electrooptical activity
Ch. Ravi Shankar Kumar, S. Deepthi, and Anjali Jha
Asian Journal of Chemistry
In particular interactions due to organic-inorganic molecules results self assembled structures organize supramolecular structures for molecular, electronic and electrooptical properties. Supramolecular structures originated are complexes with organic (p-azoxyanisole) molecule, synthesized with metal nanoparticles (iron, copper and aluminium.) Spectroscopic studies interpret infrared spectra with wavenumbers of characteristic bands in assigned regions; wavenumbers with reduced intensity in Raman spectra attribute metal-organic framework with charge transfer. Designed frame work with dense participation of carriers interpret electron correlation and exchange interaction specifying molecular, electronic and electrooptical properties with Gaussian package using electron density method. Deterministic procedure attribute vital role of charge transfer interactions responsible in formation of complex with improvement in properties responsible for electrooptical activity.

RECENT SCHOLAR PUBLICATIONS

Sonochemical Synthesis of Schiff Base of Substituted Benzoxazolone: A Quantum Chemical, Antibacterial Evaluation and Molecular Docking Study
M Sundari AC, A Jha
ChemistrySelect 10 (5), e202404442 2025



Strategies with spectroscopic and optical insights for optoelectronic applications of novel synthesized Schiff base: impact of nitro group
A Jha, BR Kumar, RSK Ch
Structural Chemistry, 1-14 2025



Design, ultrasonic synthesis, antimicrobial activity and molecular docking studies of pyridine-2, 6-dithiazole/dioxazole analogues
MS AC, A Jha, KR Amperayani, VM Chand
Journal of Molecular Structure 1316, 139063 2024



DNA-Mediated Formation of Phase-Separated Coacervates of the Nucleic Acid-Binding Domain of TAR DNA-Binding Protein (TDP-43) Prevents Its Amyloid-Like Misfolding
D Patni, AD Patil, MS Kirmire, A Jha, SK Jha
ACS Chemical Neuroscience 15 (22), 4105-4122 2024



Eco-friendly Synthesis of Indole Conjugated Chromeno [d] Pyrimidines as Anti-cancer Agents and their Molecular Modelling Studies
VRKR Datla, A Jha
Current Green Chemistry 11 (3), 221-228 2024



New benzothiazole and benzoxazole picolinamide conjugates as potential anti-cancer agents: Design, synthesis, molecular docking and anticancer studies
VRK Raju, A Jha
Journal of Molecular Structure 1309, 138153 2024



Design and Synthesis of 2‐Phenylindolizine Acetamides: Molecular Docking, in Vitro Antimicrobial and Anticancer Activity Evaluation
S Kumar Gandham, A Jha, AA Kudale
Chemistry & Biodiversity 21 (5), e202400075 2024



Structural, electronic and optical properties of synthesized schiff base compound-validation with a computational method
CRS Kumar, M Prasanti, A Jha, BR Kumar
Physica Scripta 99 (2), 025932 2024



New indazole–1, 2, 3–triazoles as potent antimicrobial agents: design, synthesis, molecular modeling and in silico ADME profiles
SK Gandham, AA Kudale, TR Allaka, K Chepuri, A Jha
Journal of Molecular Structure 1295, 136714 2024



Structural Aspects and Characterization of Synthesized Novel Schiff Base of 4-Hydroxybenzaldehyde with Anilines for Optoelectronic Properties
M Prasanti, A Jha, BR Kumar, RSK Ch
2023



New tetrazolopyrrolidine-1, 2, 3-triazole analogues as potent anticancer agents: design, synthesis and molecular docking studies
SK Gandham, AA Kudale, TR Allaka, K Chepuri, A Jha
Molecular Diversity, 1-17 2023



Access to Imidazopyrazine Conjugated Benzamides as Potential Anticancer Agents
VRK Raju, A Jha
Russian Journal of General Chemistry 93 (10), 2717-2725 2023



Thermal tolerance role of novel polyamine, caldopentamine, identified in fifth instar Bombyx mori
A Lima, BGL Didugu, AR Chunduri, R Rajan, A Jha, A Mamillapalli
Amino Acids 55 (2), 287-298 2023



A Mechanistic Approach on the Cs₂CO₃ Mediated Synthesis of 4‐Azaindole Analogues Bearing Pyridine‐3‐Carboxamide and 1‐Phenylethanone
T Atchuta Ramarao, A Jha, A Sen
ChemistrySelect 7 (21), e202200719 2022



Design and Synthesis of Benzoxepine–Based 1, 2, 3‐Triazoles: Molecular Docking and in vitro Antimicrobial Activity Evaluation
SK Gandham, AA Kudale, T Rao Allaka, A Jha
ChemistrySelect 7 (21), e202200683 2022



Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure
VN Badavath, A Kumar, PK Samanta, S Maji, A Das, G Blum, A Jha, A Sen
Journal of Biomolecular Structure and Dynamics 40 (7), 3110-3128 2022



An Improved Scalable Preparation of the Antifungal Posaconazole
VR Krishnam Raju, A Jha
Organic Preparations and Procedures International 54 (2), 191-195 2022



Electronic Properties of Aldehyde Complexes Using DFT for Electrooptical Activity
M Prasanti, A Jha, CRS Kumar
Materials Science Forum 1048, 212-220 2022



Efficient conversion of aldoximes into nitriles and ketoximes into amides using bis-morpholinophosphorylchloride
PP Rao, S Nowshuddin, A Jha, B Rao, MK Divi, MNA Rao
NIScPR-CSIR, India 2022



Triazole based isatin derivatives as potential inhibitor of key cancer promoting kinases-insight from electronic structure, docking and molecular dynamics simulations
S Ghosh, TA Ramarao, PK Samanta, A Jha, P Satpati, A Sen
Journal of Molecular Graphics and Modelling 107, 107944 2021

MOST CITED SCHOLAR PUBLICATIONS

Determination of potential inhibitors based on isatin derivatives against SARS-CoV-2 main protease (m^pro): a molecular docking, molecular dynamics and structure
VN Badavath, A Kumar, PK Samanta, S Maji, A Das, G Blum, A Jha, A Sen
Journal of Biomolecular Structure and Dynamics 40 (7), 3110-3128 2022
Citations: 61



Synthesis, spectroscopic and antifungal studies of transition metal trinuclear/polynuclear complexes with azolo-2, 4-pentanedione: Part III
L Mishra, A Jha, AK Yadaw
Transition Metal Chemistry 22, 406-410 1997
Citations: 57



Inhibition of β-amyloid aggregation through a designed β-hairpin peptide
A Jha, MG Kumar, HN Gopi, KM Paknikar
Langmuir 34 (4), 1591-1600 2018
Citations: 48



Design and synthesis of 1, 3, 4-thiadiazole derivatives as novel anticancer and antitubercular agents
D Chandra Sekhar, DV Venkata Rao, A Tejeswara Rao, U Lav Kumar, ...
Russian Journal of General Chemistry 89, 770-779 2019
Citations: 31



Screening donor and acceptor groups for organic azo-based dyes for dye sensitized solar cells
D Biswal, A Jha, A Sen
Journal of Molecular Structure 1228, 129776 2021
Citations: 27



Synthesis and spectroscopic studies of transition metal dinuclear/polynuclear complexes with azolo-2, 4-pentanedione
L Mishra, A Jha
Transition Metal Chemistry 18, 559-563 1993
Citations: 25



Design, Synthesis and Antimicrobial Evaluation of some Mannich base derivative of 2-(subtituted)-5-amino-thiadiazoles
AJ K Balaji, Priyanka Bhatt, D. Mallika
International Journal of Pharmacy and Pharmaceutical Sciences 7 (10), 145-149 2015
Citations: 24



New indazole–1, 2, 3–triazoles as potent antimicrobial agents: design, synthesis, molecular modeling and in silico ADME profiles
SK Gandham, AA Kudale, TR Allaka, K Chepuri, A Jha
Journal of Molecular Structure 1295, 136714 2024
Citations: 23



Synthesis, characterization, and antimicrobial activity of some new 2-diazo-benzimidazole derivatives and their Ni (II), Cu (II), and Ag (I) complexes
YLN Murthy, G Durga, A Jha
Medicinal Chemistry Research 22, 2266-2272 2013
Citations: 23



Effect of tert-alcohol functional imidazolium salts on oligomerization and fibrillization of amyloid β (1–42) peptide
MS Said, GR Navale, A Yadav, N Khonde, SS Shinde, A Jha
Biophysical Chemistry 267, 106480 2020
Citations: 20



Design, synthesis and anticancer evaluation of oxa/thiadiazolylhydrazones of barbituric and thiobarbituric acid: A collective in vitro and in silico approach
P Bhatt, M Kumar, A Jha
ChemistrySelect 3 (25), 7060-7065 2018
Citations: 19



Rapid synthesis, characterization, anticancer and antimicrobial activity studies of substituted thiadiazoles and their dinucleating ligand metal complexes
A Jha, YLN Murthy, U Sanyal, G Durga
Medicinal Chemistry Research 21, 2548-2556 2012
Citations: 19



Microwave assisted synthesis of organic compounds and nanomaterials
A Jha
Nanofibers-Synthesis, Properties and Applications 2021
Citations: 16



Synthesis and biological evaluation of chalcone fused quinoline derivatives as anticancer agents
L Kumar, A Jha, G Sridhar
Chemical Data Collections 22, 100236 2019
Citations: 15



Induced crystal G phase of liquid crystalline amide through inter molecular hydrogen bonding
CRS Kumar, A Jha, SS Sastry
Journal of non-crystalline solids 356 (6-8), 334-339 2010
Citations: 15



Synthesis, docking and anticancer activity of azo-linked hybrids of 1, 3, 4-thia-/oxadiazoles with cyclic imides
P Bhatt, M Kumar, A Jha
Molecular Diversity 22, 827-840 2018
Citations: 14



Effect of polyamines on mechanical and structural properties of Bombyx mori silk
A Yerra, DK Mysarla, P Siripurapu, A Jha, SV Valluri, A Mamillapalli
Biopolymers 107 (1), 20-27 2017
Citations: 14



Microwave‐Assisted Synthesis of 3, 5‐Dibenzyl‐4‐amino‐1, 2, 4‐triazole and its Diazo Ligand, Metal Complexes Along with Anticancer Activity
A Jha, YLN Murthy, G Durga, TT Sundari
Journal of Chemistry 7 (4), 1571-1577 2010
Citations: 14



Design and Synthesis of Benzoxepine–Based 1, 2, 3‐Triazoles: Molecular Docking and in vitro Antimicrobial Activity Evaluation
SK Gandham, AA Kudale, T Rao Allaka, A Jha
ChemistrySelect 7 (21), e202200683 2022
Citations: 12



Synthesis and characterization of nickel (II), copper (II), palladium (II) and platinum (II and IV) complexes with azolo 2, 4-pentanedione-Part II
L Mishra, A Jha
NISCAIR-CSIR, India 1994
Citations: 11