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Sreedhara Voleti

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Education
 M.Sc. – Chemistry 1989-1991 – University of Hyderabad, India
 Ph.D. – Comp. CheM 1991-1996 – Ind.Inst. of Sci., Bangalore, India
Academic Affiliation
 Postdoc -1 - Chem. Eng. 1996-1998 – Univ. of Mass. Amherst, MA, USA
 Postdoc-2 – Drug Metab1998-2000 – Wash. St. Univ., Pullman, WA, USA
Employment
 Sr. Res. Sci - Mol. Mod. 2000-2003 – UCB-Res. Inc., Cambridge, MA
 Gr. Ldr. & Head of CADD 2003-2009 – Ranbaxy Lab. Lim., Gurgaon, India
 Pr. Sci., & Head of CADD 2009-2012 – Inst. Of Life Sci. Hyderabad, India
Entrepreneurial
 Co-Founder & CSO - 2012-2014 – TheraXel Discoveries Pvt. Ltd., India
 Founder & MD - 2013-TD – INDRAS Private Limited, Hyderabad, India

Sree’s research interests are application of computational chemistry and molecular modelling in designs of environmental problems (chemical engineering), human health (pharmaceutical drug design and discovery, drug
metabolism), and research data management.

During his research career, Sree published peer-reviewed 20 research publications in international journals , 6-poster presentations, co-inventor in 6 patents, gave over 30 conference/workshop talks at domestic and international venues, and guided 10 master’s students on research projects, and managed 10 employees of master’s and PhD level researchers and three research associates. He secured research grants (1-PI of DST, 2-Co-PI of DBT/BIRAC) from govt. agencies.

Sree’s continued interests are (a) teaching, training, and popularizing Computational Chemistry Applications to Industry and Computer Aided Drug Design/Discovery techniques in academia, (b) performing services as consultant, and (c) grant writing for pharmaceutical drug discovery research.
Supervisors: Advisor and Supervisor
Address: 44-347/6, Tirumalanagar, Moula Ali, Hyderabad - 500040, INDIA

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Papers by Sreedhara Voleti

This article cites 28 articles, 16 of which can be accessed free

Studies of Its Interaction with Ribosomes Staphylococci and Structural Modeling Mode of Action of Ranbezolid against

Updated information and services can be found at: These include: REFERENCES

Towards the Prediction of a Three-Dimensional Structure of Human GLP-1 Receptor

Glucose is the primary source of energy. Glucose levels in the body are monitored by various agen... more Glucose is the primary source of energy. Glucose levels in the body are monitored by various agents, such as insulin and glucagon. Glucagon Like Peptide-1 (GLP-1) is an incretin hormone which binds to the Glucagon Like Peptide -1 Receptor (GLP-1R), a Family-B GPCR, and helps in the maintenance of blood glucose homeostasis. In the face of demand for novel therapeutics to treat type -2 diabetes and the fact that the GLP-1R is a well-validated target, there is a clear need to develop more understanding of the regulation and function of this receptor. A complete crystal structure for GLP-1R is not available - thus, keeping in view regarding its role and importance in human health, the aim of this project is to build a complete homology model structure by making use of template based ab-initio and hybrid methodologies like PRIME, Bhageerath, and Bhageerath-H softwares.

Tyrosine Kinase Inhibitor Family of Drugs as Prospective Targeted Therapy for COVID-19 Based on In Silico And 3D-Human Vascular Lung Model Studies

COVID-19 pandemic has ravaged the world and vaccines have been rapidly developed as preventive me... more COVID-19 pandemic has ravaged the world and vaccines have been rapidly developed as preventive measures. But there is no target-based therapy which can be used if infection sets in. Remdesiver and dexamethasone were not designed to combat COVID-19 but are used clinically till better targeted therapies are available. Given this situation target based therapies that intervene in the disease pathway are urgently needed.Since COVID-19 genesis is driven by uncontrolled inflammation/thrombosis and protein kinases are critical in mounting this response, we explored if available tyrosine kinase inhibitors (TKI’s) can be used as intervention. We profiled four TKI’s namely; Lapatinib, Dasatinib, Pazopanib and Sitravatinib which inhibit tyrosine kinases but are completely distinct in their chemical structures.We demonstrate using in silico and an in vitro 3D-human vascular lung model which profiles anti-inflammatory and anti-thrombogenic properties that all four TKI’s are active in varying deg...

In silico and in vitro Demonstration of Homoharrintonine’s Antagonism of RBD-ACE2 Binding and its Anti-inflammatory and anti-thrombogenic Properties in a 3D human vascular lung model

Since 2019 the world has seen severe onslaught of SARS-CoV-2 viral pandemic. There is an urgent n... more Since 2019 the world has seen severe onslaught of SARS-CoV-2 viral pandemic. There is an urgent need for drugs that can be used to either prevent or treat the potentially fatal disease COVD-19. To this end, we screened FDA approved antiviral drugs which could be repurposed for COVID-19 through molecular docking approach in the various active sites of receptor binding domain (RBD). The RBD domain of SARS-CoV-2 spike protein is a promising drug target due to its pivotal role in viral-host attachment. Specifically, we focussed on identifying antiviral drugs which could a) block the entry of virus into host cells, b) demonstrate anti-inflammatory and/or anti-thrombogenic properties. Drugs which poses both properties could be useful for prevention and treatment of the disease. While we prioritized a few antiviral drugs based on molecular docking, corroboration with in vitro studies including a new 3D human vascular lung model strongly supported the potential of Homoharringtonine, a drug ...

Abstract LB-064: Cheminformatics studies to analyze the therapeutic potential of alkaloids from Rhazya stricta

Cancer Research, 2017

Approaches towards the development of chimeric DPP4/ACE inhibitors for treating metabolic syndrome

Bioorganic & medicinal chemistry letters, Jun 13, 2017

Designing drug candidates exhibiting polypharmacology is one of the strategies adopted by medicin... more Designing drug candidates exhibiting polypharmacology is one of the strategies adopted by medicinal chemists to address multifactorial diseases. Metabolic disease is one such multifactorial disorder characterized by hyperglycaemia, hypertension and dyslipidaemia among others. In this paper we report a new class of molecular framework combining the pharmacophoric features of DPP4 inhibitors with those of ACE inhibitors to afford potent dual inhibitors of DPP4 and ACE.

Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

Chemistry Central Journal, 2017

A Computational Model of the Role of Ionic-Lock Interactions in Ligand Recognition by the Human C3a Receptor

International journal of drug discovery, May 31, 2012

Role of free valences and spin densities on the migrating atom in location of saddle points in radical-exchange reactions

Journal of Molecular Structure: THEOCHEM, 1996

The principle of the conservation of bond orders during radical-exchange reactions is examined us... more The principle of the conservation of bond orders during radical-exchange reactions is examined using Mayer&#39;s definition of bond orders. This simple intuitive approximation is not valid in a quantitative sense. Ab initio results reveal that free valences (or spin densities) develop on the migrating atom during reactions. For several examples of hydrogen-transfer reactions, the sum of the reaction coordinate bond

Role of tunneling of hydrogen in the Norrish type II processes in a thione and a ketone

Journal of Photochemistry and Photobiology A: Chemistry, 1998

Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest tr... more Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest triplet state using the AM-1 semiempirical molecular orbital method with the geometry optimisation in the unrestricted Hartree-Fock frame. Results were compared with those of pentane-2-one. The role of tunneling of hydrogen was examined in both the conventional transition-state approach and in the RRKM theory of unimolecular reactions. Results reveal that tunneling of hydrogen is less significant to sulfur than to oxygen.

A Refined 3-Dimensional QSAR of Cytochrome P450 2C9: Computational Predictions of Drug Interactions

Journal of Medicinal Chemistry, 2000

Mechanism of some 1:2 hydrogen transfer reactions through bond variation indices

Journal of Computational Chemistry, 2000

Hydrogen-transfer isomerization processes HCN,HNC: and HCCH,:CDCH2 were studied in terms of bond... more Hydrogen-transfer isomerization processes HCN,HNC: and HCCH,:CDCH2 were studied in terms of bond order variations to understand the mechanism and asynchronous behavior of bond rearrangements by high quality ab initio calculations with TZ2p(d,f) basis sets. Bond orders were calculated from the TZ2p basis sets at the SCF level. Results from the bond order calculations clearly reveal that the migrating hydrogen when moves in curved paths that not only interact with the in plane and orbitals of the triple bond (CC or CN) but also primarily causes the asynchronous behavior in the overall reaction mechanism. Overall advancement of the reaction in terms of individual bond-rearrangement processes on a relative footing is presented, which indicates the prime cause for the origin of activation barrier comes from the transforming multiple bonds in both these reactions. Easier computations of these bond indices not only reveal the significant insight into the importance of individual bonds during transformation, but also their application to larger systems

Temperature dependence of hydrogen transfer reactions via tunneling at low temperatures

International Journal of Quantum Chemistry, 1993

In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from me... more In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from methane by methyl by an ab initio method using the 6-31G** basis set with the MP2 corrections for UHF/6-31G** optimized geometries. The theoretical barrier is fitted with the symmetric Eckart function. We, then, take thermal averages of the rate constant (k) considering the discrete nature of the C-H oscillators and the continuous character of the various low-frequency modes of the composite system. Finally, we present a linear relation between log k and temperature. It is shown that this relation gives a good description of the kinetic results of both thermal and photochemical H-transfer reactions in the region of low temperatures.

A study of bond-cleavage and bond-formation processes in some simple metathesis reactions

International Journal of Quantum Chemistry, 1997

A few simple atom-transfer reactions (i.e., A + X - A \rightarrow A - X + A) are studied by quant... more A few simple atom-transfer reactions (i.e., A + X - A \rightarrow A - X + A) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling’s relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.

Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction ?? + H2 ? H2 + ??

International Journal of Quantum Chemistry, 1996

The simplest prototypical hydrogen transfer reaction, i.e., H + H{sub 2} {yields} H{sub 2} + H, i... more The simplest prototypical hydrogen transfer reaction, i.e., H + H{sub 2} {yields} H{sub 2} + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer`s formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs.

Two-dimensional tunneling of hydrogen in a Norrish type II process of a ketone

Chemical Physics Letters, 1997

The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examin... more The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined through a potential barrier obtained by means of ab initio molecular orbital methods with a $6-31G^*^*$ basis set and with a correction for electron correlation. The tunneling probability has been estimated using the WKB method with a polynomial function of the energy potential. Two-dimensional calculations lead to a lowering of the tunneling probability obtained by the conventional one-dimensional calculations provided the barrier oscillations are treated as anharmonic.

Reactions of cyanogen radical with alkanes and an explanation for negative temperature dependence of rate constants

Chemical Physics, 1995

An examination of the BEBO model with the results of ab initio calculations of a reaction series

Chemical Physics, 1994

Further examination of the BEBO model with the results of ab initio calculations of a reaction series

Chemical Physics, 1995

This article cites 28 articles, 16 of which can be accessed free

Studies of Its Interaction with Ribosomes Staphylococci and Structural Modeling Mode of Action of Ranbezolid against

Updated information and services can be found at: These include: REFERENCES

Towards the Prediction of a Three-Dimensional Structure of Human GLP-1 Receptor

Glucose is the primary source of energy. Glucose levels in the body are monitored by various agen... more Glucose is the primary source of energy. Glucose levels in the body are monitored by various agents, such as insulin and glucagon. Glucagon Like Peptide-1 (GLP-1) is an incretin hormone which binds to the Glucagon Like Peptide -1 Receptor (GLP-1R), a Family-B GPCR, and helps in the maintenance of blood glucose homeostasis. In the face of demand for novel therapeutics to treat type -2 diabetes and the fact that the GLP-1R is a well-validated target, there is a clear need to develop more understanding of the regulation and function of this receptor. A complete crystal structure for GLP-1R is not available - thus, keeping in view regarding its role and importance in human health, the aim of this project is to build a complete homology model structure by making use of template based ab-initio and hybrid methodologies like PRIME, Bhageerath, and Bhageerath-H softwares.

Tyrosine Kinase Inhibitor Family of Drugs as Prospective Targeted Therapy for COVID-19 Based on In Silico And 3D-Human Vascular Lung Model Studies

COVID-19 pandemic has ravaged the world and vaccines have been rapidly developed as preventive me... more COVID-19 pandemic has ravaged the world and vaccines have been rapidly developed as preventive measures. But there is no target-based therapy which can be used if infection sets in. Remdesiver and dexamethasone were not designed to combat COVID-19 but are used clinically till better targeted therapies are available. Given this situation target based therapies that intervene in the disease pathway are urgently needed.Since COVID-19 genesis is driven by uncontrolled inflammation/thrombosis and protein kinases are critical in mounting this response, we explored if available tyrosine kinase inhibitors (TKI’s) can be used as intervention. We profiled four TKI’s namely; Lapatinib, Dasatinib, Pazopanib and Sitravatinib which inhibit tyrosine kinases but are completely distinct in their chemical structures.We demonstrate using in silico and an in vitro 3D-human vascular lung model which profiles anti-inflammatory and anti-thrombogenic properties that all four TKI’s are active in varying deg...

In silico and in vitro Demonstration of Homoharrintonine’s Antagonism of RBD-ACE2 Binding and its Anti-inflammatory and anti-thrombogenic Properties in a 3D human vascular lung model

Since 2019 the world has seen severe onslaught of SARS-CoV-2 viral pandemic. There is an urgent n... more Since 2019 the world has seen severe onslaught of SARS-CoV-2 viral pandemic. There is an urgent need for drugs that can be used to either prevent or treat the potentially fatal disease COVD-19. To this end, we screened FDA approved antiviral drugs which could be repurposed for COVID-19 through molecular docking approach in the various active sites of receptor binding domain (RBD). The RBD domain of SARS-CoV-2 spike protein is a promising drug target due to its pivotal role in viral-host attachment. Specifically, we focussed on identifying antiviral drugs which could a) block the entry of virus into host cells, b) demonstrate anti-inflammatory and/or anti-thrombogenic properties. Drugs which poses both properties could be useful for prevention and treatment of the disease. While we prioritized a few antiviral drugs based on molecular docking, corroboration with in vitro studies including a new 3D human vascular lung model strongly supported the potential of Homoharringtonine, a drug ...

Abstract LB-064: Cheminformatics studies to analyze the therapeutic potential of alkaloids from Rhazya stricta

Cancer Research, 2017

Approaches towards the development of chimeric DPP4/ACE inhibitors for treating metabolic syndrome

Bioorganic & medicinal chemistry letters, Jun 13, 2017

Designing drug candidates exhibiting polypharmacology is one of the strategies adopted by medicin... more Designing drug candidates exhibiting polypharmacology is one of the strategies adopted by medicinal chemists to address multifactorial diseases. Metabolic disease is one such multifactorial disorder characterized by hyperglycaemia, hypertension and dyslipidaemia among others. In this paper we report a new class of molecular framework combining the pharmacophoric features of DPP4 inhibitors with those of ACE inhibitors to afford potent dual inhibitors of DPP4 and ACE.

Cheminformatics studies to analyze the therapeutic potential of phytochemicals from Rhazya stricta

Chemistry Central Journal, 2017

A Computational Model of the Role of Ionic-Lock Interactions in Ligand Recognition by the Human C3a Receptor

International journal of drug discovery, May 31, 2012

Role of free valences and spin densities on the migrating atom in location of saddle points in radical-exchange reactions

Journal of Molecular Structure: THEOCHEM, 1996

The principle of the conservation of bond orders during radical-exchange reactions is examined us... more The principle of the conservation of bond orders during radical-exchange reactions is examined using Mayer&#39;s definition of bond orders. This simple intuitive approximation is not valid in a quantitative sense. Ab initio results reveal that free valences (or spin densities) develop on the migrating atom during reactions. For several examples of hydrogen-transfer reactions, the sum of the reaction coordinate bond

Role of tunneling of hydrogen in the Norrish type II processes in a thione and a ketone

Journal of Photochemistry and Photobiology A: Chemistry, 1998

Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest tr... more Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest triplet state using the AM-1 semiempirical molecular orbital method with the geometry optimisation in the unrestricted Hartree-Fock frame. Results were compared with those of pentane-2-one. The role of tunneling of hydrogen was examined in both the conventional transition-state approach and in the RRKM theory of unimolecular reactions. Results reveal that tunneling of hydrogen is less significant to sulfur than to oxygen.

A Refined 3-Dimensional QSAR of Cytochrome P450 2C9: Computational Predictions of Drug Interactions

Journal of Medicinal Chemistry, 2000

Mechanism of some 1:2 hydrogen transfer reactions through bond variation indices

Journal of Computational Chemistry, 2000

Hydrogen-transfer isomerization processes HCN,HNC: and HCCH,:CDCH2 were studied in terms of bond... more Hydrogen-transfer isomerization processes HCN,HNC: and HCCH,:CDCH2 were studied in terms of bond order variations to understand the mechanism and asynchronous behavior of bond rearrangements by high quality ab initio calculations with TZ2p(d,f) basis sets. Bond orders were calculated from the TZ2p basis sets at the SCF level. Results from the bond order calculations clearly reveal that the migrating hydrogen when moves in curved paths that not only interact with the in plane and orbitals of the triple bond (CC or CN) but also primarily causes the asynchronous behavior in the overall reaction mechanism. Overall advancement of the reaction in terms of individual bond-rearrangement processes on a relative footing is presented, which indicates the prime cause for the origin of activation barrier comes from the transforming multiple bonds in both these reactions. Easier computations of these bond indices not only reveal the significant insight into the importance of individual bonds during transformation, but also their application to larger systems

Temperature dependence of hydrogen transfer reactions via tunneling at low temperatures

International Journal of Quantum Chemistry, 1993

In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from me... more In this paper, we present a symmetrical and adiabatic reaction path for hydrogen transfer from methane by methyl by an ab initio method using the 6-31G** basis set with the MP2 corrections for UHF/6-31G** optimized geometries. The theoretical barrier is fitted with the symmetric Eckart function. We, then, take thermal averages of the rate constant (k) considering the discrete nature of the C-H oscillators and the continuous character of the various low-frequency modes of the composite system. Finally, we present a linear relation between log k and temperature. It is shown that this relation gives a good description of the kinetic results of both thermal and photochemical H-transfer reactions in the region of low temperatures.

A study of bond-cleavage and bond-formation processes in some simple metathesis reactions

International Journal of Quantum Chemistry, 1997

A few simple atom-transfer reactions (i.e., A + X - A \rightarrow A - X + A) are studied by quant... more A few simple atom-transfer reactions (i.e., A + X - A \rightarrow A - X + A) are studied by quantum mechanical ab initio methods. Emphasis is given to the detailed analysis of density matrices rather than to the energetics. Results reveal that during these reactions a small free valence always develops on the migrating atom at the transition state. The barriers in these reactions arise from the greater extent of bond cleavage in the reactant than that of bond formation in the transition state. Analysis of bond orders estimated from bond lengths using Pauling’s relation also leads to the fact that the bond-cleavage process is more advanced than is the bond-formation process in these reactions.

Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction ?? + H2 ? H2 + ??

International Journal of Quantum Chemistry, 1996

The simplest prototypical hydrogen transfer reaction, i.e., H + H{sub 2} {yields} H{sub 2} + H, i... more The simplest prototypical hydrogen transfer reaction, i.e., H + H{sub 2} {yields} H{sub 2} + H, is studied by the quantum-mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer`s formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. This analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond clevage process is slightly more advanced on the reaction path. 38 refs., 6 figs., 2 tabs.

Two-dimensional tunneling of hydrogen in a Norrish type II process of a ketone

Chemical Physics Letters, 1997

The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examin... more The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined through a potential barrier obtained by means of ab initio molecular orbital methods with a $6-31G^*^*$ basis set and with a correction for electron correlation. The tunneling probability has been estimated using the WKB method with a polynomial function of the energy potential. Two-dimensional calculations lead to a lowering of the tunneling probability obtained by the conventional one-dimensional calculations provided the barrier oscillations are treated as anharmonic.

Reactions of cyanogen radical with alkanes and an explanation for negative temperature dependence of rate constants

Chemical Physics, 1995

An examination of the BEBO model with the results of ab initio calculations of a reaction series

Chemical Physics, 1994

Further examination of the BEBO model with the results of ab initio calculations of a reaction series

Chemical Physics, 1995

Approaches towards the development of a chimeric DPP4/ACE inhibitor for treating metabolic syndrome