Treatment of COVID-19 patients: Justicia adhatoda leaves extract is a strong remedy for COVID-19 – Case report analysis and docking based study

To find immediately applicable drug for the treatment of COVID-19 positive patients, a plausible life cycle of this virus is proposed from the analysis of few case reports. On the basis of this proposal and symptomatic similarities few common drug-molecules are tested as protease inhibitor and replicase inhibitor of COVID-19 virus using COVID-19 Docking Server. It is observed that anisotine and vasicoline of Justicia adhatoda and Pemirolast are very good inhibitors. As all these three compounds are market available drugs, immediate clinical trial is plausible which may lead to the golden success against the present pandemic. We prescribed different drugs for different purpose and stages of viral infection. Key words: COVID-19, Structure of COVID-19, Infection mechanism of COVID-19, Model drugs for COVID-19, Docking study. </div

Search for Multi-Stage Mutation Resistant HIV Drug: A DFT Study

Recent advances of computational methodology to predict the important properties of a drug, like IC50, LogP, CC50, etc., assist in model and in-silico characterization of these compounds as a drug for variant deadly diseases. With the help of these methodologies, the drug potency of thio-propionate derivatives of iron, ruthenium and osmium carbonyl clusters which are less toxic, water soluble and easy metabolic, are tested as HIV drug along with their metabolic probability study. It is observed that IC50 of Ru5(CO)14(m -H)(m -S(CH2)2COO-)Na+ is only 220 picomole as HIV-1 capsid A inhibitor. Its inhibition activities in other enzymatic processes involved in the HIV life cycle in the human body are also studied and compared with the most used market available drugs. It is observed that this modeled compound shows excellent inhibition activities at different stages of HIV life-span inside the human body and could be considered as a multi-stage, mutation resistant HIV drug.<br /

DFT Based Computational Methodology of IC50

A new method derived from the relative toxicity equation termed as RICM, for the computation of IC50, is reported here. It is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitors and cancer drugs. Computed results match very well with the experiment. This new method is very easily applicable for the organic molecules as well as organometallic compounds. Most importantly, this method does not require any computation facility provided we know the dipole moments of the unknown compound and reference compound. Applicability and accuracy of this method showed very good agreement with the experiment. Since RICM needs only the dipole moment of a compound for the computation of IC50, it may be used as a search criterion for the High Throughput Screening (HTS) used at the fi rst step of the in-silico drug designing. This would ease the algorithm for HTS and increase the success rate

The Bose-Einstein condensate temperature of an ideal blackbody

The oscillators of a perfect blackbody are considered as non-interacting entities. Thus, Bose-Einstein Condensation is possible for these entities. The Bose-Einstein Condensate (BEC) temperature of a perfect blackbody is calculated from the Planck’s theory of blackbody radiation and de Broggle’s wave-particle duality relation. It is observed that the BEC temperature of an ideal blackbody is 4.0K. Thus, bellow 4.0K temperature the energy density vs wavelength plot of a blackbody would look like a delta function. In this region, a blackbody would absorb or emit radiation of unique frequency depending upon its temperature. It is also possible to calculate the rest mass and the ground state vibrational energy of the oscillators of a blackbody using present formalism

Transition probability approach for direct calculation of coefficients of Configuration Interaction wave function

To reduce the computation cost of Configuration Interaction (CI) method, a new technique is used to calculate the coefficients of doubly excited determinants directly from orbital energies, orbital overlap matrix and electron population obtained from Hartree Fock level run. This approach to approximate the coefficients of CI wave function is termed as transition probability approximated CI (TPA-CI). In principle, calculated dynamical electron correlation energy of TPA-CI and Full CI (FCI) are equivalent. It is observed that computed TPA-CI correlation energies of hydrogen, water, ammonia and ozone are very close to FCI values, within 5% error. The potential energy curve of the hydrogen molecule is also studied and it is found that the energy is minimum at its equilibrium bond length.<br /

Transition Probability Approach for Direct Calculation of Coefficients of Configuration Interaction Wave Function

To reduce the computation cost of Configuration Interaction (CI) method, a new technique is used to calculate the coefficients of doubly excited determinants directly from orbital energies, orbital overlap matrix and electron population obtained from Hartree Fock level run. This approach to approximate the coefficients of CI wave function is termed as transition probability approximated CI (TPA-CI). In principle, calculated dynamical electron correlation energy of TPA-CI and Full CI (FCI) are equivalent. It is observed that computed TPA-CI correlation energies of hydrogen, water, ammonia and ozone are very close to FCI values, within 5% error. The potential energy curve of the hydrogen molecule is also studied and it is found that the energy is minimum at its equilibrium bond length.<jats:p /

Dynamical Electron Correlation Within Hartree-Fock Limitation

<b>Aim:</b> Calculation of dynamical electron<br>correlation energy within Hartree Fock formalism<br>to achieve post Hartree Fock accuracy.<br><br><b>Achievement: </b>Using intermediate Hamiltonian<br>technique and perturbation methodology we can<br>construct a weave equation which on projection<br>gives very simple equation for correlation<br>energy. Correlation energy only depends on the<br>amount of perturbation. This method is applied<br>for few small molecules. It is found that this<br>method produces very accurate results which is<br>comparable to CCSD method.<br><br><b>Conclusion:</b> The present method which is<br>termed as Extended Hartree Fock (EHF)<br>method is proved to be a very good tool for<br>electronic structure theory as its computational<br>requirement is equivalent to HF method but its<br>accuracy is comparable to Coupled Cluster<br>based methods.<br><br

Electrochemical Cell Equipment for Salinity Gradient Power Generation

Extraction of electricity from the salinity gradient of sea water-river water interface has drawn the key interest of sustainable energy researchers. Different technologies are in the spot light − such as pressure retarded osmosis, reverse electrodialysis, ionic diode membrane, mixing entropy battery, microbial fuel cell, etc. In the present work, electrochemical cell equipment is used for this purpose. Two different techniques are described − galvanic cell equipment (GCEQ) and concentration cell equipment (CCEQ). It is observed that, the extracted energy density is very high (up to 95 W m⁻² ) compared with the other methods of the same kind reported so far. Implementation of these methods is trivial. Thus, we may conclude that present method will fulfill our requirement of sustainable energy resource.<br><br

Augmentation of the Life Time of Cyclo[18]carbon Accustomed with Carbon Nanotube and Zeolite

Recently synthesized cyclo[18]carbon which is characterized as polyyne D9h has a very short lifetime even at 5 K temperature. Its automerization is proposed through a transition state which is reported as a D18h symmetric cumulene. In the present article, an experimentally viable method for the enhancement of the lifetime of this compound is reported. The carbon nanotube is employed for this purpose. We also report that adopting numerous molecules of cyclo[18]carbon in the womb of a zeolite cage, wire-like countenance construction is feasible.</div

Ingenious Dual Pulse Photoacoustic Tomography in Drug-Responsive Clinical Imaging Perspectives

Detection of the real-time growth rate of cancer and visualization of the effectiveness of chemotherapy using live cell imaging techniques are yet to be invented. However, these could be conducive to monitoring the cancer treatment more precisely. In the present article, a new technique is proposed that will be able to accomplish the necessity mentioned earlier. The recent development and success of organometallic carbonyl clusters as photoacoustic contrast agents and cancer drugs have fetched a few freedom for the fate of new technologies towards the invention of time-dependent photoacoustic tomography (TD-PAT) that could ease the detection and treatment of cancer using advanced clinical chemotherapy