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IC_EX:G16C* AND EN_ALLTXT:(coronavirus OR coronaviruses OR coronaviridae OR coronavirinae OR orthocoronavirus OR orthocoronaviruses OR orthocoronaviridae OR orthocoronavirinae OR betacoronavirus OR betacoronaviruses OR betacoronaviridae OR betacoronavirinae OR sarbecovirus OR sarbecoviruses OR sarbecoviridae OR sarbecovirinae OR "severe acute respiratory syndrome" OR sars OR "2019 ncov" OR covid)

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Analysis

1.202141019538IN SILICO EVALUATION AND SYNTHESIS OF NOVEL SULFONAMIDES AS PROMISING ANTI-VIRAL LEAD MOLECULES DOCKED AGAINST ANTI-COVID-19 PROTEIN TARGETS: SARS-COV-2 MAIN PROTEASE
IN 07.05.2021
Int.Class A61K /
AHUMAN NECESSITIES
61MEDICAL OR VETERINARY SCIENCE; HYGIENE
KPREPARATIONS FOR MEDICAL, DENTAL, OR TOILET PURPOSES
Appl.No 202141019538 Applicant SAMPATH CHINNAM Inventor SAMPATH CHINNAM
COVID-19 pandemic has led us to design and develop novel organic molecules as medicinally promising lead molecules which can prevent the SARS-CoV-2 virus of the infected patients. The current invention provides potential anti-viral drugs docked against anti-COVID-19 protein targets: SARS-CoV-2 main protease, drug-likeness, efficacy, molecular docking, physicochemical and pharmacokinetic studies of novel synthesized sulfonamide analogues. Physicochemical and pharmacokinetic properties have been evaluated on the basis of certain parameters like Lipinski rule of 5 (RO5 rule) and ADMET (absorption, distribution, metabolism, excretion and toxicity). All the synthesized compounds follow Lipinski rule of five (RO5 rule) and the compounds followed the range of rotational bonds, hydrogen bond acceptors (HBA), hydrogen bond donors (HBD), topological surface area (TPSA), and number of violations, etc. All these compounds shown good pharmacokinetic properties, zero renal OCT2 substrate toxicity and negligible toxicity values. BOILED-egg model was carried out for evaluating the gastrointestinal absorption and brain penetration effect. Compounds 3b and 3d comes under white region of egg and exhibited good gastrointestinal absorption, whereas, 3a, 3c, 3e and 3f compounds fall under yellow region (yolk) of egg which showed good brain penetration effect. All novel sulfonamide analogues including commercially available anti-COVID-19 drugs, Hydroxychloroquine and Umifenovir docked with anti-COVID-19 protein targets, i.e., PDB: 6VWW & 6Y2E. Compound 3c when docked with PDB: 6VWW shown maximum energy of -22.06 kcal/mol with two hydrogen binding interactions which are better than marketed drugs. Similarly, compound 3a exhibited highest energy of -14.00 kcal/mol.
2.202111002831“DISCOVEY OF IMATINIB A DRUG FOR TREATING CORONAVIRIDAE FAMILY OF VIRUS”
IN 12.02.2021
Int.Class G16C /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
Appl.No 202111002831 Applicant Dr. Vishal M. Balaramnavar Inventor Dr. Vishal M. Balaramnavar
A method (300) for identifying a binding site of an Imatinib drug, the method comprising:developing pharmacophore models to extract features from the Imatinib drug;validating the developed pharmacophore models by comparing with pre-defined models of existing coronavirus drugs;performing a ligand-based virtual screening (first virtual screening) of a database of drugs with the validated pharmacophore models; performing a structure-based virtual screening (second virtual screening) of the validated pharmacophore models by structural docking of a target protein into the validated pharmacophore models; assigning a score to each pharmacophore model of the Imatinib drugin order to identify the validated pharmacophore models with a high binding affinity and efficiency; and comparing the score obtained from the ligand-based virtual screening (first virtual screening) and the structure-based virtual screening (second virtual screening) for classifying the scored pharmacophore models based on the target protein binding affinity and efficiency for the coronaviridae family of virus.
3.202121035050“DISCOVERY OF THE CABORGOLINE A MAIN PROTEASE INHIBITOR AS ANTI SARS-COV-2 AGENT
IN 27.08.2021
Int.Class G16C /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
Appl.No 202121035050 Applicant Dr Pritam Sharad Jain Inventor Dr Pritam Sharad Jain
A method (300) for identifying a binding site of a Cabergoline drug, the method comprising: developing pharmacophore models to extract features from the Cabergoline drug; validating the developed pharmacophore models by comparing with pre-defined models of existing coronavirus drugs; performing a virtual screening of a database of drugs with the validated pharmacophore models; performing a structure-based virtual screening of the validated pharmacophore models by structural docking of a target protein into the validated pharmacophore models; assigning a score to each pharmacophore model of the Cabergoline drug in order to identify the validated pharmacophore models with a high binding affinity and efficiency; and comparing the score obtained from the virtual screening and the structure based virtual screening for classifying the scored pharmacophore models based on the target protein binding affinity and efficiency for the coronaviridae family of virus.
4.202121035051“DISCOVERY OF THE DIPIVEPRINE A MAIN PROTEASE INHIBITOR AS ANTI-SARS-COV-2 AGENT”
IN 27.08.2021
Int.Class G16C /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
Appl.No 202121035051 Applicant Dr Nitin Ghanshamdas Haswani Inventor Dr Pritam Sharad Jain
A method (300) for identifying a binding site of a Dipivefrin drug, the method comprising: developing pharmacophore models to extract features from the Dipivefrin drug; validating the developed pharmacophore models by comparing with pre-defined models of existing coronavirus drugs; performing a virtual screening of a database of drugs with the validated pharmacophore models; performing a structure-based virtual screening of the validated pharmacophore models by structural docking of a target protein into the validated pharmacophore models; assigning a score to each pharmacophore model of the Dipivefrin drug in order to identify the validated pharmacophore models with a high binding affinity and efficiency; and comparing the score obtained from the virtual screening and the structure based virtual screening for classifying the scored pharmacophore models based on the target protein binding affinity and efficiency for the coronaviridae family of virus.
5.202111010632A NOVEL DRUG FOR SARS-COV-2
IN 28.05.2021
Int.Class G16B /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
Appl.No 202111010632 Applicant Abhay J. Gandhi Inventor Abhay J. Gandhi
COVID-19, a new strain of coronavirus (CoV), was identified in Wuhan, China, in 2019. It then extended across the globe and was termed as pandemic in 2020. Though no vaccine or drug is available to combat this disease, it is necessary to look over it through alternative sciences. Available symptoms of covid 19 was thoroughly studied and reviewed through Ayurveda classics to understand the nature of the disease into Ayurevdic perspective. Other available sources from internet, pre prints, etc. The molecular Docking were done by Pyrx Software with Autodock. The Lipinski Rule of Five data generated from Swiss ADME software and Target prediction of selected phytoconstituents were done from Swiss target prediction.In Ayurveda, it can be considered as Janapadaudhwans, vaat-kafaj sannipatik jwara, Aupsargik vyadhi and Dhatupaka awastha. In the molecular docking study the binding energy and inhibition of 6 Gingesulphonic acid from Zingiber Officinalis are greater than Hydroxychloroquine and quinine. Most of the selected phytoconstituents follow Lipinski rule of five. Target prediction of selected phytoconstituents were done on target of SARS-COV-2, humoral immunity and antiviral. Every selected phytoconstituents were work on minimum of the target.Thus, from the above results obtained from reviewing Ayurveda classics and from the results obtained after virtual screening of selected drugs we can conclude that Ayurveda drugs can have appreciable results in combating Covid 19.
6.2021110103015-(4-TERT-BUTOXY PHENYL)-3-(4N-OCTYLOXYPHENYL)-4,5-DIHYDROISOXAZOLE MOLECULE (C-I): A PROMISING DRUG FOR SARS-COV-2 (TARGET I) AND BLOOD CANCER (TARGET II)
IN 19.03.2021
Int.Class G16B /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
Appl.No 202111010301 Applicant Sharda University Inventor Paratpar Sarkar
The present invention relates to a method ofmolecular docking of crystalline compound (C-I) with SARS-COV 2 proteins and its repurposing with proteins of blood cancer, comprising the steps of ; employing an algorithmto carry molecular docking calculations of the crystalized compound (C-I); studying the compound computationally to understand the effect of binding groups with the atoms of the amino acids on at least four target proteins of SARS-COV 2; downloading the structure of the proteins; removing water molecules, co enzymes and inhibitors attached to the enzymes; drawing the structure using Chem Sketch software; converting the mol file into a PDB file; using crystalized compound (C-I) for comparative and drug repurposing with two other mutated proteins; docking compound into the groove of the proteins; saving format of docked molecules retrieved; and filtering and docking the best docked results.
7.111402968Discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation
CN 10.07.2020
Int.Class G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Appl.No 202010247402.7 Applicant SHANGHAI JIAO TONG UNIVERSITY Inventor WEI DONGQING
The invention relates to discovery of novel application of kaempferol in inhibition of COVID-19 viruses based on molecular simulation. According to the invention, 3CL main protease of COVID-19 virusesis used as a target protein, the compound kaempferol is virtually screened out from a database containing 57278 traditional Chinese medicine (TCM) small molecules; results of anti-COVID-19 coronavirus experiments of kaempferol at a cellular level prove that kaempferol has a remarkable inhibition effect on cytopathy caused by infection of Vero E6 cells with the novel coronaviruses in a concentration range of 62.50 to 125.00 [mu]g/ml; and the discovery provides evidences for scientificity and potential curative effect of traditional Chinese medicines against the novel coronaviruses from the perspective of treatment target analysis.
8.202111035006IN SILICO, ADMET PROPERTIES AND ANTI-VIRAL ACTIVITY OF SESQUITERPENE LACTONE ANALOGUES AGAINST SARS-COV-2 MAIN PROTEASE INHIBITORS AND INDIAN MUTANT
IN 27.08.2021
Int.Class G16B /
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
Appl.No 202111035006 Applicant MEENU AGGARWAL Inventor MEENU AGGARWAL
The current invention provides most promising anti-viral drug candidates screened against SARS-CoV-2 main protease inhibitors (PDB: 6Y2E) and Indian mutant (PDB: 3K7I). In silico molecular screening of these compounds gave an insight of drug-receptor interaction of synthesized sesquiterpene lactone analogues bearing -OH group at allylic position in guaianolides and allantoides. Physicochemical, pharmacokinetic studies and BOILED-egg model ((the Brain Or IntestinaL EstimateD permeation method) were evaluated. All compounds fall under RO5 rule (Lipinski rule of five). They also shown good oral drug bioavailability, good drug likeness and exceptionally low toxicity. Molecular docking results have been focused on high full-fitness score, deltaG and binding energies against antiviral targets (PDB:6Y2E and 3K7I), which gave an insight of drug-receptor interaction of synthesized sesquiterpene lactone analogues. According to full-fitness score, hydrogen binding interactions, binding energy modes and Delta G values, the compounds proven to be the potential drug candidates and exhibited strong interactions with the respective protein targets.
9.WO/2021/183871HYBRID COMPUTATIONAL SYSTEM OF CLASSICAL AND QUANTUM COMPUTING FOR DRUG DISCOVERY AND METHODS
WO 16.09.2021
Int.Class G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Appl.No PCT/US2021/022087 Applicant HYPAHUB, INC. Inventor LAM, Hugo Y. K.
A hybrid computational system of classical and quantum computing for drug discovery is provided for discovering drugs showing efficacy in affecting the behavior of a biological subject. The hybrid computational system of classical and quantum computing for drug discovery may include a computing environment, classical computing aspect, quantum computing aspect, compute workflow and machine learning operation. A method for discovering drugs showing efficacy in affecting the behavior of a biological subject using the hybrid computational system of classical and quantum computing for drug discovery is also provided.
10.112750496Screening method of small-molecule inhibitor of COVID-19 spinous process protein, active molecule screened by screening method and application of small-molecule inhibitor
CN 04.05.2021
Int.Class G16B 15/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
15ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
30Drug targeting using structural data; Docking or binding prediction
Appl.No 202011598600.4 Applicant DALIAN UNIVERSITY OF TECHNOLOGY Inventor LI YUEQING
The invention discloses a screening method of a COVID-19 spike protein inhibitor, an active molecule screened by the screening method and application of the inhibitor. The screening method comprises the following steps of: acquiring a three-dimensional structure of a cocrystal of COVID-19 spike protein and human angiotensin converting enzyme 2 from a database; acquiring active molecules and derivatives thereof of traditional Chinese medicinal materials from a traditional Chinese medicinal material active component database, and constructing a compound library of small molecules; and establishing a pharmacophore model, taking the pharmacophore model as a query formula, screening based on the matching degree value, and selecting a small molecule compound with the normalized matching value greater than 0.35. The effective S protein small-molecule inhibitor can be rapidly and effectively screened out according to the link that the novel coronavirus invades the S protein of the human cells to be combined with the human ACE2, and the screened-out inhibitor is definite in effect and has an application prospect in prevention or/and treatment of novel coronavirus pneumonia.