Computational Sciences - Research Publications

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Comparative Review Study of Security of ARAN and AODV Routing Protocols in MANETs
(eSAT Publishing House Private Limited, 2014) Goel, Ruby; Mittal, Meenakshi
Mobile Ad-hoc networks are proposed because there are some areas where it is not possible to set up a network having fixedinfrastructure, like in areas of emergency services, military operations, personal area networks, etc. Ad hoc network allowscommunication between wireless nodes with the help of their transmission ranges and routing protocols facilitate thiscommunication among the nodes. But on these routing protocols variety of attacks are possible like- Eavesdropping, IP-spoofing, Blackhole, Denial of service attack, etc. By attacking the routing protocol attackers can access network traffic, can drop it or canmodify it. To prevent these attacks many secure routing protocols like- SEAD, ARAN, SAODV, SRP, etc have been developed. Inthis paper security aspects of ARAN (Authenticated Routing for Adhoc Network routing protocol) has been analyzed with respectto a commonly used routing protocol AODV (Adhoc On-Demand Distance Vector) i.e. how much these two protocols are resistantto Blackhole and IP-Spoofing attack under GloMoSim-2.03 simulator.
Enhancing Bulge Stabilization through Linear Extension of C8-Aryl-Guanine Adducts to Promote Polymerase Blockage or Strand Realignment to Produce a C:C Mismatch
(American Chemical Society, 2015) Sproviero, M.; Verwey, A.M.R.; Witham, A.A.; Manderville, R.A.; Sharma, P.; Wetmore, S.D.
Aryl radicals can react at the C8-site of 2?-deoxyguanosine (dG) to produce DNA adducts with a C8-C linkage (denoted C-linked). Such adducts are structurally distinct from those possessing a flexible amine (N-linked) or ether (O-linked) linkage, which separates the C8-aryl moiety from the guanine nucleobase. In the current study, two model C-linked C8-dG adducts, namely, C8-benzo[b]thienyl-dG ([BTh]G) and C8-(pyren-1-yl)-dG ([Py]G), were incorporated into the NarI (12mer, NarI(12) and 22mer, NarI(22)) hotspot sequence for frameshift mutations in bacteria. For the first time, C-linked C8-dG adducts are shown to stabilize the -2 deletion duplex within the NarI sequence. Primer-elongation assays employing Sulfolobus solfataricus P2 DNA polymerase IV (Dpo4) demonstrates the influence of C8-aryl ring size and shape in promoting Dpo4 blockage or strand realignment to produce a C:C mismatch downstream of the adduct site. Molecular dynamics simulations of the -2 deletion duplex suggest that both anti and syn adduct structures are energetically accessible. These findings provide a rationale for describing the biochemical outcome induced by C-linked C8-dG adducts when processed by Dpo4. (Figure Presented) ? 2015 American Chemical Society.
Effect of base sequence context on the conformational heterogeneity of aristolactam-I adducted DNA: Structural and energetic insights into sequence-dependent repair and mutagenicity
(Royal Society of Chemistry, 2015) Kathuria, P.; Sharma, P.; Wetmore, S.D.
Aristolochic acids (AAs) are nephrotoxic and potentially carcinogenic plant mutagens that form bulky DNA adducts at the exocyclic amino groups of the purines. The present work utilizes classical molecular dynamics simulations and free energy calculations to investigate the role of lesion site sequence context in dictating the conformational outcomes of DNA containing ALI-N6-dA, the most persistent and mutagenic adduct arising from the AAs. Our calculations reveal that the anti base-displaced intercalated conformer is the lowest energy conformer of damaged DNA in all sequence contexts considered (CXC, CXG, GXC and GXG). However, the experimentally-observed greater mutagenicity of the adduct in the CXG sequence context does not correlate with the relative thermodynamic stability of the adduct in different sequences. Instead, AL-N6-dA adducted DNA is least distorted in the CXG sequence context, which points toward a possible differential repair propensity of the lesion in different sequences. Nevertheless, the structural deviations between adducted DNA with different lesion site sequences are small, and therefore other factors (such as interactions between the adducted DNA and lesion-bypass polymerases during replication) are likely more important for dictating the observed sequence-dependent mutagenicity of ALI-N6-dA. ? The Royal Society of Chemistry 2016.
Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
(Taylor and Francis Ltd., 2015) Dev, S.; Giri,Kousik; Majumder, M.; Sathyamurthy, N.; Dev, S.; Giri, K.; Majumder, M.; Sathyamurthy, N.
The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. The vertical excitation energy for the lowest ? ? ?? transition for the monomer as well as the dimer is predicted by time-dependent density functional theory. The experimentally observed red shift of excitation wavelength on oligomerisation is explained in terms of the change in the HOMO-LUMO energy gap due to complex formation. The impact of dimer formation on the proton magnetic resonance spectrum of serotonin monomer is also examined. ? 2015 Taylor and Francis.
Phylogenetic analysis of viral protein 2 of blue tongue virus
(New Delhi Publisher, 2016) Prajapati, Leena; Yogalakshmi, K.N.; Kulharia, Mahesh
Phylogenetic analysis of viral protein 2 of blue tongue virus
Photophysical properties of push-pull 8-aryl-deoxyguanosine probes within duplex and G-quadruplex structures
(Royal Society of Chemistry, 2016) Blanchard, D.J.M.; Fadock, K.L.; Sproviero, M.; Deore, P.S.; Cservenyi, T.Z.; Manderville, R.A.; Sharma, P.; Wetmore, S.D.
In this study, we outline the structural and photophysical properties of donor-acceptor (D-A) 8-aryl-2?-deoxyguanosine (8aryldG) probes within duplex and G-quadruplex (GQ) structures produced by the thrombin binding aptamer (TBA, 5?-GGTTG5G6TG8TGGTTGG). The probes vary in 8-aryl ring size, degree of twist angle between the aryl ring and nucleobase component, degree of acceptor character, and nature of visibly emissive charge transfer (CT) states. Probes with the aryl ring directly attached to the nucleobase favor the syn-conformation and strongly destabilize the duplex structure, as measured by UV thermal melting experiments. However, these probes can stabilize the antiparallel GQ produced by TBA when inserted into the G-tetrad at the syn-G5 position, and strongly decrease GQ stability when inserted at the anti-G6 position. Nucleoside probes with the aryl ring separated from the nucleobase by a vinyl linker favor the anti-conformation. Furthermore, the nature of the aryl group dictates an ability of these probes to be accomodated within the GQ at the anti-G6 position. 8AryldG probes that favor planar CT states (CTP) exhibit bright emission in both duplex and GQ structures, but lack fluorescence sensitivity to changes in the microenvironment. In contrast, probes that afford twisted CT states (CTT) exhibit weak fluorescence in duplex and GQ structures in water, but display fluorescence signalling capability for monitoring GQ formation in a crowded environment. ? The Royal Society of Chemistry 2016.
Azaanthracenes via Inverse Electron-Demand Diels–Alder Reaction
(THIEME STUTTGART, 2016) Kopchuk, Dmitry S.; Chepchugov, N. V.; Taniya, Olga S.; Khasanov, A.F.; Giri,Kousik; Kovalev, Igor S.; Santra, S.; Zyryanov, Grigory V.; Majee, A.; Rusinov, V.L.; Chupakhin, O.N.
Significance: Azaanthracenes are important fluo- Comment: The benzyne derivative is generated in rophores that are used in a number of applications such as metal or pH sensors. In this report the authors describe a new synthesis of this type of structure via an inverse electron-demand aza- Diels–Alder reaction between a benzyne derivative and an electron-deficient triazine. situ from the diazotization of 2-amino-3-naphthoic acid. It was found that the cyano activating group at the 5-position of the triazine is crucial for the reaction to take place because it offers a smaller energy difference between the cycloaddition HOMO and LUMO.
3-Cyano-2-azaanthracene-based ‘‘push-pull” fluorophores: A one-step preparation from 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ
(Elsevier, 2016) Kopchuk, Dmitry S.; Chepchugov, Nikolay V.; Taniya, Olga S.; Khasanov, Albert F.; Giri,Kousik; Kovalev, Igor S.; Santara, Saugata; Zyryanov, Grigory V.; Majee, Adinath; Rusinov, Vladimir L.; Chupakhin, Oleg N.
A facile one-step approach towards 3-cyano-2-azaanthracenes via the [4+2] cycloaddition reaction between 5-cyano-1,2,4-triazines and 2,3-dehydronaphthalene, generated in situ from commercially available 3-amino-2-naphthoic acid, has been reported. The influence of the 1,2,4-triazine ring sub- stituents nature on the product yield has been studied. The observed experimental results were con- firmed by DFT calculations of the HOMO-LUMO energy levels of the both cycloaddends. The photophysical properties of the products have been investigated.
Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein
(Public Library of Science, 2017) Dharra, R.; Talwar, S.; Singh, Y.; Gupta, R.; Cirillo, J.D.; Pandey, A.K.; Kulharia, M.; Mehta, P.K.
The mycobacterial mel2 locus (mycobacterial enhanced infection locus, Rv1936-1941) is Mycobacterium marinum and M. tuberculosis specific, which can withstand reactive oxygen species (ROS) and reactive nitrogen species (RNS) induced stress. A library of over a million compounds was screened using in silico virtual ligand screening (VLS) to identify inhibitors against the modeled structure of MelF protein expressed by melF of mel2 locus so that M. marinum?s ability to withstand ROS/RNS stress could be reduced. The top ranked 1000 compounds were further screened to identify 178 compounds to maximize the scaffold diversity by manually evaluating the interaction of each compound with the target site. M. marinum melF was cloned, expressed and purified as maltose binding protein (MBP)tagged recombinant protein in Escherichia coli. After establishing the flavin dependent oxidoreductase activity of MelF (~ 84 kDa), the inhibitors were screened for the inhibition of enzyme activity of whole cell lysate (WCL) and the purified MelF. Amongst these, 16 compounds could significantly inhibit the enzyme activity of purified MelF. For the six best inhibitory compounds, the minimal inhibitory concentration (MIC) was determined to be 3.4?19.4 ?M and 13.5?38.8 ?M for M. marinum and M. tuberculosis, respectively. Similarly, the minimal bactericidal concentration (MBC) was determined to be 6.8?38.8 ?M and 27?38.8 ?M against M. marinum and M. tuberculosis, respectively. One compound each in combination with isoniazid (INH) also showed synergistic inhibitory effect against M. marinum and M. tuberculosis with no cytotoxicity in HeLa cells. Interestingly, these inhibitors did not display any non-specific protein-structure destabilizing effect. Such inhibitors targeting the anti-ROS/RNS machinery may facilitate the efficient killing of replicating and nonreplicating mycobacteria inside the host cells. ? 2017 Dharra et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines with greener prospects
(Royal Society of Chemistry, 2017) Kopchuk D.S.; Chepchugov N.V.; Kovalev I.S.; Santra S.; Rahman M.; Giri K.; Zyryanov G.V.; Majee A.; Charushin V.N.; Chupakhin O.N.
A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines according to the principles of atom economy. It has been performed by two consecutive solvent-free reaction pathways: the ipso-substitution of a cyano-group in 5-cyano-1,2,4-triazines and the aza-Diels-Alder reaction of the resulting 5-arylamino-1,2,4-triazines with 1-morpholinocyclopentene used as a dienophile. Solvent and catalyst-free conditions, operational simplicity, the compatibility with various functional groups, nonchromatographic purification technique, and high yields are the notable advantages of this procedure. The present methodology possesses a low E-factor.
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4- triazines and a-arylamino-2,2 0 -bipyridines with greener prospects
(RSC Publishing, 2017) Kopchuk, Dmitry S.; Chepchugov, Nikolay V.; Kovalev, Igor S.; Santra, Sougata; Rahman, Matiur; Giri,Kousik; Zyryanov, Grigory V.; Majee, Adinath; Charushin, Valery N.; Chupakhin, Oleg N.
A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and α-arylamino-2,2′-bipyridines according to the principles of atom economy. It has been performed by two consecutive solvent-free reaction pathways: the ipso-substitution of a cyano-group in 5-cyano-1,2,4-triazines and the aza-Diels-Alder reaction of the resulting 5-arylamino-1,2,4-triazines with 1-morpholinocyclopentene used as a dienophile. Solvent and catalyst-free conditions, operational simplicity, the compatibility with various functional groups, nonchromatographic purification technique, and high yields are the notable advantages of this procedure. The present methodology possesses a low E-factor.
Confined Water: Structure, Dynamics, and Thermodynamics
(American Chemical Society, 2017) Chakraborty, S.; Kumar, H.; Dasgupta, C.; Maiti, P.K.
ConspectusUnderstanding the properties of strongly confined water is important for a variety of applications such as fast flow and desalination devices, voltage generation, flow sensing, and nanofluidics. Confined water also plays an important role in many biological processes such as flow through ion channels. Water in the bulk exhibits many unusual properties that arise primarily from the presence of a network of hydrogen bonds. Strong confinement in structures such as carbon nanotubes (CNTs) substantially modifies the structural, thermodynamic, and dynamic (both translational and orientational) properties of water by changing the structure of the hydrogen bond network. In this Account, we provide an overview of the behavior of water molecules confined inside CNTs and slit pores between graphene and graphene oxide (GO) sheets.Water molecules confined in narrow CNTs are arranged in a single file and exhibit solidlike ordering at room temperature due to strong hydrogen bonding between nearest-neighbor molecules. Although molecules constrained to move along a line are expected to exhibit single-file diffusion in contrast to normal Fickian diffusion, we show, from a combination of molecular dynamics simulations and analytic calculations, that water molecules confined in short and narrow CNTs with open ends exhibit Fickian diffusion because of their collective motion as a single unit due to strong hydrogen bonding.Confinement leads to strong anisotropy in the orientational relaxation of water molecules. The time scale of relaxation of the dipolar correlations of water molecules arranged in a single file becomes ultraslow, of the order of several nanoseconds, compared with the value of 2.5 ps for bulk water. In contrast, the relaxation of the vector that joins the two hydrogens in a water molecule is much faster, with a time scale of about 150 fs, which is about 10 times shorter than the corresponding time scale for bulk water. This is a rare example of confinement leading to a speedup of orientational dynamics. The orientational relaxation of confined water molecules proceeds by angular jumps between two locally stable states, making the relaxation qualitatively different from that expected in the diffusive limit.The spontaneous entry of water inside the hydrophobic cavity of CNTs is primarily driven by an increase in the rotational entropy of water molecules inside the cavity, arising from a reduction in the average number of hydrogen bonds attached to a water molecule. From simulations using a variety of water models, we demonstrate that the relatively simple SPC/E water model yields results in close agreement with those obtained from polarizable water models.Finally, we provide an account of the structure and thermodynamics of water confined in the slit pore between two GO sheets with both oxidized and reduced parts. We show that the potential of mean force for the oxidized part of GO sheets in the presence of water exhibits two local minima, one corresponding to a dry cavity and the other corresponding to a fully hydrated cavity. The coexistence of these two regimes provides permeation pathways for water in GO membranes. ? 2017 American Chemical Society.
Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives†‡
(RSC Publishing, 2017) Khasanov, Albert F.; Kopchuk, Dmitry S.; Kovalev, Igor S.; Taniya, Olga S.; Giri,Kousik; Slepukhin, Pavel A.; Santra, Sougata; Rahman, Matiur; Majee, Adinath; Charushin, Valery N.; Chupakhin, Oleg N.
Extended cavity pyrene-based iptycenes have been synthesized by using the Diels–Alder reaction between in situ generated dehydropyrenes and anthracene. The photophysical properties and the interaction of these iptycenes with nitro-explosive components were studied both in solution and in the solid state by using fluorescence spectroscopy and X-ray crystallography, respectively. Due to the presence of both the large iptycene cavity and the central pyrene core, an unprecedently high fluorescence-quenching response towards non-aromatic and non-planar 1,3,5-trinitroperhydro-1,3,5-triazine (RDX) has been observed both in solution (with an apparent Stern–Volmer constant value aKSV up to 1.53 × 103 M−1) and in the vapor phase (50–75% fluorescence quenching of the PU films doped with chemosensors). In the case of nitroaromatic explosives, nitrobenzene (NB), 2,4-DNT, TNT, and 2,4,6-trinitrophenol (TNP or picric acid, PA), pyrene-based iptycenes also demonstrate a good fluorescence-quenching response both in solutions (with apparent Stern–Volmer constant values aKSV = 0.4–8.0 × 103 M−1) and in the vapor phase (up to 90% fluorescence quenching of the PU films doped with chemosensors). The “sphere of action” fluorescence quenching model was suggested.
Solvent-free synthesis of (poly)thiacalix[n]arenes: The evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products
(Arkat, 2017) Kovalev, I.S.; Rahman, M.; Sadieva, L.K.; Pavlyuk, D.E.; Giri, K.; Santra, S.; Kopchuk, D.S.; Zyryanov, G.V.; Majee, A.; Chupakhin, O.N.; Charushin, V.N.
The interaction between p-tert-butylphenol and elemental sulfur (S8) in alkaline condition in absence of solvent at 150-170 ?C have been studied. (Poly)thiacalix[n]arenes with the phenol units connected by bi- and trisulfide bridges have been detected and characterized based on the MS data. (Figure Presented). ?ARKAT USA, Inc.
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
(American Chemical Society, 2018) Reddy S.R.; Coto P.B.; Thoss M.
We investigate the dynamics of intramolecular singlet fission in a dimer consisting of two pentacene-based chromophores covalently bonded to a phenylene spacer using an approach that combines high-level ab initio multireference perturbation theory methods and quantum dynamical simulations. The results show that the population of the multiexcitonic state, corresponding to the first step of singlet fission, is facilitated by the existence of higher-lying doubly excited and charge transfer states that participate in a superexchange-like way. The important role played by high-frequency ring-breathing molecular vibrations in the process is also discussed.
Could mycobacterial MelF protein (Rv1936) be used as a potential drug target?
(Future Medicine Ltd., 2018) Mehta P.K.; Dharra R.; Kulharia, Mahesh
1-Hydroxypyrene-based micelle-forming sensors for the visual detection of RDX/TNG/PETN-based bomb plots in water
(Royal Society of Chemistry, 2018) Kovalev I.S.; Taniya O.S.; Kopchuk D.S.; Giri K.; Mukherjee A.; Santra S.; Majee A.; Rahman M.; Zyryanov G.V.; Bakulev V.A.; Chupakhin O.N.
The high-lying LUMO energy levels of common aliphatic nitro-explosives require special approaches for the proper synthetic design of fluorescence chemosensors that are capable to detect ultra-trace amounts of these explosives via photo-induced electron transfer (PET) fluorescence quenching. Herein, 1-hydroxypyrene has been used as a synthetic platform to prepare a number of water soluble micelle-forming fluorescent chemosensors possessing high-lying LUMO levels. Based on these sensors a cheap and highly efficient method has been described for the detection of low-volatile aliphatic nitro explosives, such as 1,3,5-trinitroperhydro-1,3,5-triazine (RDX), pentaerythritoltetranitrate (PETN), and high volatile taggants/propellants, such as 2,3-dimethyldinitrobutane (DMDNB) or trinitroglycerin (TNG) in aqueous solutions and in vapor phase. The applicability of the sensors for the detection of nitro-explosives was fully confirmed based on the fluorescence quenching titration experiments, with the corresponding Stern–Volmer constants as high as 6.0 × 105 M−1 and the limit of detection (LOD) as low as 12 ppb. The “sphere of action” quenching mechanism has been proposed. To support this, the DFT calculations of the possible molecular complexes between the sensors and nitro-analytes were performed along with the calculations of the quenching sphere radii for the Perrin's model.
Studies on the interactions of 5-R-3-(2-pyridyl)-1,2,4-triazines with arynes: inverse demand aza-Diels-Alder reaction versus aryne-mediated domino process
(Royal Society of Chemistry, 2018) Kopchuk, D.S.; Nikonov, I.L.; Khasanov, A.F.; Giri, Koushiki.; Santra, S.; Kovalev, I.S.; Nosova, E.V.; Gundala, S.; Venkatapuram, P.; Zyryanov, G.V.; Majee, A.; Chupakhin, O.N.
The interactions between substituted 5-R-3-(pyridyl-2)-1,2,4-triazines with in situ generated substituted aryne intermediates have been studied. The reaction afforded either inverse demand (ID) aza-Diels-Alder products or 1,2,4-triazine ring rearrangement (domino) products as major ones depending on the nature of both the substituents at the C5 position of the 1,2,4-triazine core or in the aryne moiety. The structures of the key products were confirmed based on X-ray data. Based on the density functional theoretical (DFT) studies of the Diels-Alder transition state geometries, the influence of the nature of arynes on the direction of the 1,2,4-triazine transformation has been proposed.
Development and validation of a robust QSAR model for benzothiazole hydrazone derivatives as Bcl-XL inhibitors
(Bentham Science Publishers B.V., 2018) Gupta P.; Gutcaits A.
Background: B-cell Lymphoma Extra Large (Bcl-XL) belongs to B-cell Lymphoma two (Bcl-2) family. Due to its over-expression and anti-apoptotic role in many cancers, it has been proven to be a more biologically relevant therapeutic target in anti-cancer therapy. In this study, a Quantitative Structure Activity Relationship (QSAR) modeling was performed to establish the link between structural properties and inhibitory potency of benzothiazole hydrazone derivatives against Bcl-XL. Methods: The 53 benzothiazole hydrazone derivatives have been used for model development using genetic algorithm and multiple linear regression methods. The data set is divided into training and test set using Kennard-Stone based algorithm. The best QSAR model has been selected with statistically significant r2 = 0.931, F-test =55.488 RMSE = 0.441 and Q2 0.900. Results: The model has been tested successfully for external validation (r2 pred = 0.752), as well as different criteria for acceptable model predictability. Furthermore, analysis of the applicability domain has been carried out to evaluate the prediction reliability of external set molecules. The developed QSAR model has revealed that nThiazoles, nROH, EEig13d, WA, BEHv6, HATS6m, RDF035u and IC4 descriptors are important physico-chemical properties for determining the inhibitory activity of these molecules. Conclusion: The developed QSAR model is stable for this chemical series, indicating that test set molecules represent the training dataset. The model is statistically reliable with good predictability. The obtained descriptors reflect important structural features required for activity against Bcl-XL. These properties are designated by topology, shape, size, geometry, substitution information of the molecules (nThiazoles and nROH) and electronic properties. In a nutshell, these characteristics can be successfully utilized for designing and screening of novel inhibitors.
A PASE Approach towards (Adamantyl-1)-, Alkyl- and (Het)Aryl-Substituted [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines: A Sequence of Two Solvent-Free Reactions Bearing Lower E-Factors
(Wiley-Blackwell, 2018) Krinochkin, A.P; Kopchuk, D.S; Giri K.; Shtaitz, Y.K.; Starnovskaya, E.S.; Khalymbadzha, I.A; Drokin, R.A; Ulomsky, E.N.; Santra, S.; Zyryanov, G.V.; Rusinov, V.L.; Chupakhin, O.N.
A Pot, Atom, Step Economic (PASE) approach is reported towards [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines, substituted with the azole ring with pharmacophore residues, such as 1-adamantyl or 2-furanyl moieties, naproxen residues, as well aliphatic and (het)aromatic substituents, starting from easily available 1,2,4-triazine-5-carbonitriles and carboxylic acids hydrazides. This approach involves a sequence of two solvent-free reactions accompanied by the Dimroth rearrangement on the last step. The structures of the final Dimroth rearrangement products were confirmed based on the DFT studies as well as the single crystal X-ray analysis for the admantane-substituted product. In addition, this method possesses lower E-factors.